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Sample records for monohydrate c9h9n2cu4cl7oc9h8n23xh2o hexa-mu2-chloro-mu4-oxo-tetrakispyridine

  1. Swietenolide monohydrate

    Directory of Open Access Journals (Sweden)

    Hasnah Osman

    2008-07-01

    Full Text Available The title compound, a natural b,d-seco-limonoid, C27H34O8·H2O, and known as Swietenolide monohydrate, has been isolated from S. macrophylla King. In the molecular structure, the four fused six-membered rings adopt twist-boat (ring A, approximate chair (ring B, envelope (ring C and half-chair (ring D conformations. The attached furan ring is essentially planar. O—H...O hydrogen bonds and weak C—H...O interactions connect the molecules into a two-dimensional network parallel to the (100 plane. C—H...π interactions are also observed.

  2. Isovaline monohydrate

    Directory of Open Access Journals (Sweden)

    Jason P. Dworkin

    2013-12-01

    Full Text Available The title compound, C5H11NO2·H2O, is an isomer of the α-amino acid valine that crystallizes from water in its zwitterion form as a monohydrate. It is not one of the 20 proteinogenic amino acids that are used in living systems and differs from the natural amino acids in that it has no α-H atom. The compound exhibits hydrogen bonding between the water molecule and the carboxylate O atoms and an amine H atom. In addition, there are intermolecular hydrogen-bonding interactions between the carboxylate O atoms and amine H atoms. In the crystal, these extensive N—H...O and O—H...O hydrogen bonds lead to the formation of a three-dimensional network.

  3. 2-Methylaspartic acid monohydrate

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    Ray J. Butcher

    2013-12-01

    Full Text Available The title compound, C5H9NO4·H2O, is an isomer of the α-amino acid glutamic acid that crystallizes from water in its zwitterionic form as a monohydrate. It is not one of the 20 proteinogenic α-amino acids that are used in living systems and differs from the natural amino acids in that it has an α-methyl group rather than an α-H atom. In the crystal, an O—H...O hydrogen bond is present between the acid and water molecules while extensive N—H...O and O—H...O hydrogen bonds link the components into a three-dimensional array.

  4. Desvenlafaxine succinate monohydrate.

    Science.gov (United States)

    Venu, Nalivela; Sreekanth, Bukkapattanam R; Ram, Thaimattam; Devarakonda, Surya

    2008-05-01

    The title compound {systematic name: [2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]dimethylammonium 3-carboxypropanoate monohydrate}, C(16)H(26)NO(2)(+) x C(4)H(5)O(4)(-) x H(2)O, is a succinate salt of O-desmethylvenlafaxine (desvenlafaxine). The present structure is one of four reported polymorphs of this salt, which is a new antidepressant drug. The carboxyl group of the succinate anion adopts a rare anti conformation and is engaged in a very short O-H...O(-) hydrogen-bond contact. Both cations and anions are involved separately in the formation of distinct O-H...O hydrogen-bonded networks. Desvenlafaxine cations and water molecules self-assemble to generate a honeycomb layer, while the succinate anions form a linear tape structure. These hydrogen-bonded networks are interlinked via N-H...O and O-H...O hydrogen bonds. The hydrogen-bonding network is so strong that desolvation and melting occur together at approximately 402 K. Thus, the crystal structure may be used to understand the thermal stability and solubility of the compound at the molecular level.

  5. Sodium 2-mercaptoethanesulfonate monohydrate (coenzyme M sodium salt monohydrate

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    Stefan Mayr

    2008-11-01

    Full Text Available The 2-thioethanesulfonate anion is the smallest known coenzyme in nature (HS–CoM and plays a key role in methanogenesis by anaerobic archaea, as well as in the oxidation of alkenes by Gram-negative and Gram-positive eubacteria. The title compound, Na+·C2H5O3S2−·H2O, is the Na+ salt of HS–CoM crystallized as the monohydrate. Six O atoms form a distorted octahedral coordination geometry around the Na atom, at distances in the range 2.312 (4–2.517 (3 Å. Two O atoms of the sulfonate group, one O atom of each of three other symmetry-related sulfonate groups plus the water O atom form the coordination environment of the Na+ ion. This arrangement forms Na–O–Na layers in the crystal structure, parallel to (100.

  6. A Search for Interstellar Monohydric Thiols

    Science.gov (United States)

    Gorai, Prasanta; Das, Ankan; Das, Amaresh; Sivaraman, Bhalamurugan; Etim, Emmanuel E.; Chakrabarti, Sandip K.

    2017-02-01

    It has been pointed out by various astronomers that a very interesting relationship exists between interstellar alcohols and the corresponding thiols (sulfur analog of alcohols) as far as the spectroscopic properties and chemical abundances are concerned. Monohydric alcohols such as methanol and ethanol are widely observed and 1-propanol was recently claimed to have been seen in Orion KL. Among the monohydric thiols, methanethiol (chemical analog of methanol) has been firmly detected in Orion KL and Sgr B2(N2) and ethanethiol (chemical analog of ethanol) has been observed in Sgr B2(N2), though the confirmation of this detection is yet to come. It is very likely that higher order thiols could be observed in these regions. In this paper, we study the formation of monohydric alcohols and their thiol analogs. Based on our quantum chemical calculation and chemical modeling, we find that the Tg conformer of 1-propanethiol is a good candidate of astronomical interest. We present various spectroscopically relevant parameters of this molecule to assist in its future detection in the interstellar medium.

  7. 21 CFR 520.608 - Dicloxacillin sodium monohydrate capsules.

    Science.gov (United States)

    2010-04-01

    ... 21 Food and Drugs 6 2010-04-01 2010-04-01 false Dicloxacillin sodium monohydrate capsules. 520.608 Section 520.608 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES... Dicloxacillin sodium monohydrate capsules. (a) Specifications. Each capsule contains dicloxacillin sodium...

  8. Trapping crystal nucleation of cholesterol monohydrate

    DEFF Research Database (Denmark)

    Solomonov, I.; Weygand, M.J.; Kjær, K.

    2005-01-01

    Crystalline nucleation of cholesterol at the air-water interface has been studied via grazing incidence x-ray diffraction using synchrotron radiation. The various stages of cholesterol molecular assembly from monolayer to three bilayers incorporating interleaving hydrogen-bonded water layers...... in a monoclinic cholesterol . H2O phase, has been monitored and their structures characterized to near atomic resolution. Crystallographic evidence is presented that this multilayer phase is similar to that of a reported metastable cholesterol phase of undetermined structure obtained from bile before...... transformation to the triclinic phase of cholesterol . H2O, the thermodynamically stable macroscopic form. According to grazing incidence x-ray diffraction measurements and crystallographic data, a transformation from the monoclinic film structure to a multilayer of the stable monohydrate phase involves...

  9. 2-Methyl­aspartic acid monohydrate

    OpenAIRE

    Brewer, Greg; Burton, Aaron S.; Dworkin, Jason P.; Butcher, Ray J.

    2013-01-01

    The title compound, C5H9NO4·H2O, is an isomer of the α-amino acid glutamic acid that crystallizes from water in its zwitterionic form as a monohydrate. It is not one of the 20 proteinogenic α-amino acids that are used in living systems and differs from the natural amino acids in that it has an α-methyl group rather than an α-H atom. In the crystal, an O—H⋯O hydrogen bond is present between the acid and water mol­ecules while extensive N—H⋯O and O—H⋯O hydrogen bonds link the components into a ...

  10. Molecular Structure of Aminoguanidine Sulfate Monohydrate

    Institute of Scientific and Technical Information of China (English)

    CHEN Hong-yan; ZHANG Tong-lai; QIAO Xiao-jing; YANG Li; SHAO Feng-lei

    2006-01-01

    The single crystal of aminoguanidine sulfate monohydrate [(AG)2SO4·H2O] is obtained and its structure is determined by X-ray diffraction analysis. The compound crystallizes in orthorhombic system with space group Pnma and the empirical formula C2H16N8O5S. The unit cell parameters are as follows: a=0.6759(2)nm, b=1.4131(5)nm, c=1.1650(4)nm, V=1.1128(6)n m3, Z=4, Dc=1.578g/cm3, F(000)=560, s=1.069, μ(MoKα)=0.318mm-1. The final R and Wr are 0.0312 and 0.0833, respectively. The title compound is an ionic compound and its structure unit consists of two aminoguanidium cations, one sulfate anion and one crystal water molecule, which are interconnected by electrostatic forces and hydrogen bond s into net structure, making the title compound very stable. Under a linear heat ingrate, the thermal decomposition processes of (AG)2SO4·H2O have one en dothermal dehydration stage, one melting process and one exothermic decomposition stage at 50-400℃, and can evolve abundant gas products.

  11. The tetrapeptide Z-Leu-Aib-Pro-Val-OBg monohydrate.

    Science.gov (United States)

    Gessmann, Renate; Schiemann, Norbert; Brückner, Hans; Petratos, Kyriacos

    2003-08-01

    The intramolecular hydrogen-bonding pattern of Z-Leu-Aib-Pro-Val-OBg monohydrate [(N-benzhydrylamino)carbonylmethyl N-benzyloxycarbonyl-alpha-aminoisobutyrylprolylvalinate monohydrate], C(43)H(55)N(5)O(8).H(2)O, is unusual for a tetrapeptide because, in addition to a 1-->4 hydrogen bond, a second hydrogen bond of the type 1-->5 is formed. This folding reflects the intramolecular hydrogen-bonding pattern that this amino acid sequence adopts in the naturally occurring peptaibol alamethicin.

  12. Structural information from OH stretching frequencies monohydric saturated alcohols

    NARCIS (Netherlands)

    Maas, J.H. van der; Lutz, E.T.G.

    1974-01-01

    Infrared data have been recorded of the hydroxyl stretching band for about 70 monohydric saturated alcohols in dilute carbon tetrachloride solution. The wavenumber maximum, the half-bandwidth and the band pattern could be related to the structure of the molecules. Not only primary, secondary and ter

  13. Crystal structures of ethylene glycol and ethylene glycol monohydrate.

    Science.gov (United States)

    Fortes, A Dominic; Suard, Emmanuelle

    2011-12-21

    We have carried out a neutron powder diffraction study of deuterated ethylene glycol (1,2-ethanediol), and deuterated ethylene glycol monohydrate with the D2B high-resolution diffractometer at the Institut Laue-Langevin. Using these data, we have refined the complete structure, including all hydrogen atoms, of the anhydrous phase at 220 K. In addition, we have determined the structure of ethylene glycol monohydrate at 210 K using direct space methods. Anhydrous ethylene glycol crystallizes in space-group P2(1)2(1)2(1) with four formula units in a unit-cell of dimensions a = 5.0553(1) Å, b = 6.9627(1) Å, c = 9.2709(2) Å, and V = 326.319(8) Å(3) [ρ(calc)(deuterated) = 1386.26(3) kg m(-3)] at 220 K. Ethylene glycol monohydrate crystallizes in space-group P2(1)/c with four formula units in a unit-cell of dimensions a = 7.6858(3) Å, b = 7.2201(3) Å, c = 7.7356(4) Å, β = 92.868(3)°, and V = 428.73(2) Å(3) [ρ(calc)(deuterated) = 1365.40(7) kg m(-3)] at 210 K. Both the structures are characterized by the gauche conformation of the ethylene glycol molecule; however, the anhydrous phase contains the tGg' rotamer (or its mirror, g'Gt), whereas the monohydrate contains the gGg' rotamer. In the monohydrate, each water molecule is tetrahedrally coordinated, donating two hydrogen bonds to, and accepting two hydrogen bonds from the hydroxyl groups of neighboring ethylene glycol molecules. There are substantial differences in the degree of weak C-D···O hydrogen bonding between the two crystals, which calls into question the role of these interactions in determining the conformation of the ethylene glycol molecule.

  14. Antioxidant activity of carbocysteine lysine salt monohydrate.

    Science.gov (United States)

    Pinamonti, S; Venturoli, L; Leis, M; Chicca, M; Barbieri, A; Sostero, S; Ravenna, F; Daffonchio, L; Novellini, R; Ciaccia, A

    2001-09-01

    Reactive oxygen radicals are involved in many respiratory diseases, including chronic obstructive pulmonary disease (COPD). Carbocysteine lysine salt monohydrate (CLS) is a mucoactive drug effective in the treatment of bronchopulmonary diseases characterized by mucus alterations, including COPD. In the present study, the antioxidant activity of CLS was studied in vitro in three different oxygen radical producing systems, i.e. bronchoalveolar lavages (BAL) from patients affected by COPD, ultrasound treated human serum and cultured human lung endothelial cells challenged with elastase. BAL, exposed or not to different concentrations of CLS (1.5-30 mM), was assayed for free radical content by fluorometric analysis of DNA unwinding (FADU) or by cytochrome c reduction kinetics. Human serum was treated with ultrasound in the presence or absence of CLS (1.5, 2.5 mM) or N-acetyl cysteine (NAC; 4, 5 mM) and assayed for free radical content by FADU. Human endothelial cells cultured in vitro from pulmonary artery were incubated with elastase (0.3 IU/mL), in the presence or absence of glutathione (GSH; 0.65 mM) or CLS (0.16 mM). The supernatant was tested for cytochrome c reduction kinetics whereas cell homogenates were assessed for xanthine oxidase (XO) content by SDS-PAGE. Results showed that CLS is more effective as an in vitro scavenger in comparison to GSH and NAC. CLS reduced the damage of DNA from healthy donors exposed to COPD-BAL and was able to quench clastogenic activity induced in human serum by exposure to ultrasound at concentrations as low as 2.5 mM. NAC protect DNA from radical damage, starting from 5 mM. In human lung endothelial cells cultured in presence of elastase, CLS (0.16 mM) decreased xanthine oxidase activity. These results suggest that CLS could act by interfering with the conversion of xanthine dehydrogenase into superoxide-producing xanthine oxidase. The antioxidant activity of CLS could contribute to its therapeutic activity by reducing radical

  15. 21 CFR 524.1610 - Orbifloxacin, mometasone furoate monohydrate, and posaconazole suspension.

    Science.gov (United States)

    2010-04-01

    ... posaconazole suspension. 524.1610 Section 524.1610 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF... DOSAGE FORM NEW ANIMAL DRUGS § 524.1610 Orbifloxacin, mometasone furoate monohydrate, and posaconazole... furoate monohydrate equivalent to 1 mg mometasone furoate, and 1 mg posaconazole. (b) Sponsor. See...

  16. Clarithromycin monohydrate: a synchrotron X-ray powder study

    Directory of Open Access Journals (Sweden)

    Shigeru Itai

    2012-03-01

    Full Text Available In the crystal structure of the title compound, clarithromycin (CAM monohydrate, C38H69NO13·H2O, the water molecule behaves as a proton donor and is hydrogen bonded to the hydroxy O atom of the CAM cladinose ring. The hydroxy O atom also behaves as a proton donor, forming an intermolecular hydrogen bond with one of the hydroxy groups of the 14-membered aglycone ring. The CAM molecules are linked through these hydrogen bonds into chains running parallel to the c axis.

  17. Clarithromycin monohydrate: a synchrotron X-ray powder study.

    Science.gov (United States)

    Noguchi, Shuji; Fujiki, Sadahiro; Iwao, Yasunori; Miura, Keiko; Itai, Shigeru

    2012-03-01

    In the crystal structure of the title compound, clarithromycin (CAM) monohydrate, C(38)H(69)NO(13)·H(2)O, the water mol-ecule behaves as a proton donor and is hydrogen bonded to the hy-droxy O atom of the CAM cladinose ring. The hy-droxy O atom also behaves as a proton donor, forming an inter-molecular hydrogen bond with one of the hy-droxy groups of the 14-membered aglycone ring. The CAM mol-ecules are linked through these hydrogen bonds into chains running parallel to the c axis.

  18. 3-[(E-(7-Chloro-4-quinolylhydrazonomethyl]benzonitrile monohydrate

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    Edward R. T. Tiekink

    2009-12-01

    Full Text Available The title monohydrate, C17H11ClN4·H2O, features an essentially planar organic molecule, as seen in the dihedral angle of 2.42 (8° formed between the quinoline and benzene planes. The conformation about the imine bond is E, and the N—H group is oriented towards the quinoline residue. The major feature of the crystal packing is the formation of supramolecular chains along [100], whereby the water molecule accepts one N—H...O hydrogen bond and makes two O—H...N hydrogen bonds. A C—H...O link is also present.

  19. Perfluorobutyric Acid and its Monohydrate: a Chirped Pulse and Cavity Based Fourier Transform Microwave Spectroscopic Study

    Science.gov (United States)

    Thomas, Javix; Serrato, Agapito, III; Lin, Wei; Jaeger, Wolfgang; Xu, Yunjie

    2014-06-01

    Perfluorobutyric acid (PFBA) is highly soluble in water and is a molecule of environmental importance. Rotational spectra of PFBA and its monohydrate were studied using a broadband chirped pulse and a narrow band cavity based Fourier transform microwave spectrometers and high level ab initio calculations. Extensive conformational search was performed for both the acid and its monohydrate at the MP2/6-311++G(2d,p) level of theory. Two and three conformers were predicted for PFBA and its monohydrate, respectively. One set of rotational transitions of PFBA and its mono-hydrate in each case was observed and assigned. Based on the broadband spectra obtained, one can confidently conclude that only one dominate conformer exists in each case. The orientation of the hydroxyl group in PFBA was determined using isotopic analysis. Comparison of the observed transition intensities and the calculated electric dipole moment components allowed one to identify the most stable monohydrate conformation which takes on the insertion hydrogen-bonding topology. Comparison to the shorter chain analogues, i.e. trifluoroacetic acid, perfluoropropionic acid, and their monohydrates, was made to elucidate the general trend in their conformational preference and binding topologies.

  20. Perfluorobutyric acid and its monohydrate: a chirped pulse and cavity based fourier transform microwave spectroscopic study.

    Science.gov (United States)

    Thomas, Javix; Serrato, Agapito; Lin, Wei; Jäger, Wolfgang; Xu, Yunjie

    2014-05-12

    Rotational spectra of perfluorobutyric acid (PFBA) and its monohydrate were studied with a broadband chirped pulse and a narrow-band cavity based Fourier transform microwave spectrometer, and high-level ab initio calculations. Extensive conformational searches were performed for both the acid and its monohydrate at the MP2/6-311++G(2d,p) level of theory. Two and three conformers were predicted to exist for PFBA and its monohydrate, respectively. One set of rotational transitions was observed and assigned for each, PFBA and its monohydrate. Based on the measured broadband spectra, we confidently conclude that only one dominant conformer exists in each case. The orientation of the hydroxyl group in PFBA was determined by using isotopic analysis. Comparison of the observed transition intensities and the calculated electric dipole moment components allowed us to identify the most stable monohydrate conformation, which takes on an insertion hydrogen-bonding topology. Comparisons to the shorter chain analogues, that is, trifluoroacetic acid, perfluoropropionic acid, and their monohydrates, are made to elucidate the general trend in their conformational preference and binding topologies.

  1. Calcium oxalate monohydrate precipitation investigation by thermometric method

    Science.gov (United States)

    Söhnel, O.; Costa-Bauzá, A.; Velich, V.

    1993-01-01

    Calcium oxalate monohydrate (COM) precipitation from diluted solutions of 100 mol m -3 ionic strength at 25°C was studied by an isoperibolic reaction twin calorimeter. The molar reaction enthalpy was determined as - 17.5 kJ mol -1. Results achieved with a pure system were highly reproducible. Citrate, pyrophosphate and phytate retard COM precipitation that is manifested mainly by an induction period appearance and a decrease of the initial precipitation rate. Effect of the studied impurities on individual precipitation experiments carried out under identical conditions was to some extent "random", i.e. the reaction extent reached at arbitrary time considerably differed for individual experiments. Impurity effectiveness in retarding spontaneous precipitation increases in succession citrate phytate.

  2. (S-2-Azaniumyl-2-methyl-3-phenylpropanoate monohydrate

    Directory of Open Access Journals (Sweden)

    Isao Fujii

    2016-10-01

    Full Text Available The title compound, C10H13NO2·H2O, crystallizes in a zwitterionic form as a monohydrate, involving the propylbenzene group with a trans conformation. It is a non-natural amino acid, and has attracted attention as an inhibitor of phenylalanine hydroxylase. In the crystal, molecules are linked by N—H...O hydrogen bonds, forming C(5 chains along the c-axis direction. Two chains are linked by another N—H...O hydrogen bond, forming an R33(11 ring motif. Further O—H...O hydrogen bonds link these motifs via the water molecules, to form a three-dimensional framework.

  3. Terahertz spectra of l-phenylalanine and its monohydrate.

    Science.gov (United States)

    Pan, Tingting; Li, Shaoping; Zou, Tao; Yu, Zheng; Zhang, Bo; Wang, Chenyang; Zhang, Jianbing; He, Mingxia; Zhao, Hongwei

    2017-05-05

    The low-frequency vibrational property of l-phenylalanine (l-Phe) and l-phenylalanine monohydrate (l-Phe·H2O) has been investigated by terahertz time-domain spectroscopy (THz-TDS) at room and low temperature ranging from 0.5 to 4.5THz. Distinctive THz absorption spectra of the two compounds were observed. Density functional theory (DFT) calculations based on the crystal structures have been performed to simulate the vibrational modes of l-Phe and l-Phe·H2O and the results agree well with the experimental observations. The study indicates that the characterized features of l-Phe mainly originate from the collective vibration of molecules. And the characterized features of l-Phe·H2O mainly come from hydrogen bond interactions between l-Phe and water molecules. l-Phe and l-Phe·H2O were also verified by differential scanning calorimetry and thermogravimetry (DSC-TG) and powder X-ray diffraction (PXRD) examinations. Copyright © 2017. Published by Elsevier B.V.

  4. Thermochemical Properties and Decomposition Kinetics of Ammonium Magnesium Phosphate Monohydrate

    Institute of Scientific and Technical Information of China (English)

    WU,Jian; YUAN,Ai-Qun; HUANG,Zai-Yin; TONG,Zhang-Fa; CHEN,Jie; LIANG,Rong-Lan

    2007-01-01

    Ammonium magnesium phosphate monohydrate NH4MgPO4·H2O was prepared via solid state reaction at room temperature and characterized by XRD, FT-IR and SEM. Thermochemical study was performed by an isoperibol solution calorimeter, non-isothermal measurement was used in a multivariate non-linear regression analysis to determine the kinetic reaction parameters. The results show that the molar enthalpy of reaction above is (28.795±0.182) kJ/mol (298.15 K), and the standard molar enthalpy of formation of the title complex is (-2185.43±13.80)kJ/mol (298.15 K). Kinetics analysis shows that the second decomposition of NH4MgPO4·H2O acts as a double-step reaction: an nth-order reaction (Fn) with n=4.28, E1=147.35 kJ/mol, A1=3.63×1013 s-1 is followed by a second-order reaction (F2) with E2=212.71 kJ/mol, A2= 1.82×1018 s-1.

  5. Synthesis, properties and supramolecular structure of piperazinediium thiosulfate monohydrate

    Indian Academy of Sciences (India)

    Bikshandarkoil R Srinivasan; Ashish R Naik; Sunder N Dhuri; Christian Näther; Wolfgang Bensch

    2011-01-01

    Aqueous reaction of ammonium thiosulfate with piperazine (pip) results in the formation of the title compound (pipH2)[S2O3]$\\cdot$H2O 1 (pipH2 = piperazinediium) in good yield. 1 was characterized by elemental analysis, IR, Raman andNMRspectra, X-ray powder pattern and its structure was determined. On heating at 100°C, 1 transforms to anhydrous piperazinediium thiosulfate 2, which can be rehydrated to the monohydrate on exposure tomoisture. The structure of 1 consists of two crystallographically independent piperazinediium (pipH2)2+ cations located on inversion centers, a thiosulfate anion and a lattice water. The organic cations, thiosulfate anion and lattice water are linked by six varieties of hydrogen bond namely O-H$\\cdots$O, O-H$\\cdots$S, N-H$\\cdots$O, N-H$\\cdots$S, C-H$\\cdots$O and C-H$\\cdots$S, leading to the formation of alternating layers of (pipH2)2+ cations and water linked thiosulfate chains. A comparative study of several compounds charge balanced by the piperazinediium cation is described.

  6. The effects of the recommended dose of creatine monohydrate on kidney function.

    Science.gov (United States)

    Taner, Basturk; Aysim, Ozagari; Abdulkadir, Unsal

    2011-02-01

    We report a case of a heretofore healthy 18-year-old man who presented with a 2-day history of nausea, vomiting and stomach ache while taking creatine monohydrate for bodybuilding purposes. The patient had acute renal failure, and a renal biopsy was performed to determine the cause of increased creatinine and proteinuria. The biopsy showed acute tubular necrosis. In the literature, creatine monohydrate supplementation and acute tubular necrosis coexistence had not been reported previously. Twenty-five days after stopping the creatine supplements, the patient recovered fully. Even recommended doses of creatine monohydrate supplementation may cause kidney damage; therefore, anybody using this supplement should be warned about this possible side effect, and their renal functions should be monitored regularly.

  7. Sildenafil citrate monohydrate-cyclodextrin nanosuspension complexes for use in metered-dose inhalers.

    Science.gov (United States)

    Sawatdee, Somchai; Phetmung, Hirihattaya; Srichana, Teerapol

    2013-10-15

    Sildenafil is a selective phosphodiesterase-5 inhibitor used for the treatment of erectile dysfunction and pulmonary hypertension. Sildenafil citrate monohydrate was complexed with α-, hydroxypropyl-β- and γ-cyclodextrin (α-CD, HP-β-CD and γ-CD, respectively) to enhance its water solubility. The complexes of sildenafil citrate monohydrate with all types of CDs were characterized by phase solubility diagrams, (1)H and (13)C NMR, and dielectric constants. Sildenafil citrate monohydrate complexed with CDs was developed as nanosuspensions for use in a pressurized metered-dose inhaler (pMDI). Sildenafil citrate monohydrate pMDI formulations were prepared by a bottom-up process using dried ethanol as a solvent and HFA-134a as an antisolvent and propellant in order to form nanosuspensions. A 3×3 factorial design was applied for the contents of the dried ethanol and HFA-134a propellant. The phase solubility profiles of the sildenafil and cyclodextrins were described as AL type with a mole ratio 1:1. The piperazine moiety of sildenafil formed an inclusion in the cavity of the CDs. The particle diameters of the sildenafil citrate monohydrate suspensions in pMDIs were all within a nanosuspension size range. An assay of the sildenafil content showed that the formation of complexes with CDs was close to 100%. In the case of the formulations with CDs, the emitted doses varied within 97.4±10.8%, the fine particle fractions (FPFs) were in a range of 45-81%, the fine particle dose (FPD) was 12.6±2.0 μg and the mass median aerodynamic diameters (MMADs) were 1.86±0.41 μm. In contrast, the formulations without CDs produced a low emitted dose of sildenafil (<60%). Therefore, only sildenafil citrate monohydrate pMDI formulations containing CDs were suitable for use as aerosols.

  8. Redetermination and absolute configuration of pruniflorone M monohydrate

    Directory of Open Access Journals (Sweden)

    Hoong-Kun Fun

    2011-08-01

    Full Text Available The title xanthone known as pruniflorone M (systematic name: (2R-5,10-dihydroxy-2-hydroxymethyl-1,1-dimethyl-1H-furo[2,3-c]xanthen-6-one, crystallized in a monohydrate form, C18H16O6·H2O. It was isolated from the green fruits of Cratoxylum formosum ssp. pruniflorum. The structure of the title compound has been reported previously [Boonnak et al. (2010. Aust. J. Chem. 63, 1550–1556], but we report here the absolute configuration determined using Cu Kα radiation. There are two crystallograpically independent molecules in the asymmetric unit, which differ slightly in the bond angles. The hydroxymethyl substituents at position 2 of the furan rings of both pruniflorone M molecules adopt R configurations. In both molecules, the three rings of the xanthone skeleton are approximately coplanar, with an r.m.s. deviation of 0.0124 (2 Å for one molecule and 0.0289 (2 Å for the other, and the furan ring adopts an envelope conformation. In the crystal, molecules of pruniflorone M and water are linked into a two-dimensional network by O—H...O hydrogen bonds and weak C—H...O interactions. The crystal structure is further consolidated by π–π interactions with centroid–centroid distances in the range 3.5987 (13–3.7498 (14 Å. Short C...C [3.378 (3 Å] and O...O [2.918 (3 Å] contacts are also observed.

  9. Origin and types of calcium oxalate monohydrate papillary renal calculi.

    Science.gov (United States)

    Grases, Fèlix; Costa-Bauzá, Antonia; Gomila, Isabel; Conte, Antonio

    2010-12-01

    Subepithelial hydroxyapatite calcification of renal papilla is thought to be involved in the formation of calcium oxalate monohydrate (COM) papillary calculi. To assess the mechanism of formation, we sought to correlate the fine structure of papillary renal calculi with specific pathophysiologic conditions and urinary alterations. The study included 831 COM papillary renal calculi with established fine inner structures. A total of 24 patients with chronic stone formation were randomly selected, and their urine was collected and analyzed. The case history and lifestyle habits of these patients were obtained. The 831 papillary calculi could be classified into 1 of 4 main groups. Type I included small calculi in which COM columnar crystals begin to develop in the concave zone in close contact with papillary tissue. Type II calculi contained a hydroxyapatite core located in or near the concave zone. Type III consisted of calculi that developed on the tip of the papillae and in the concave zone, containing hydroxyapatite, calcified tissue, and calcified tubules. Type IV consisted of papillary calculi in which the core, which is situated near, but not in, the concave zone, is formed by intergrown COM crystals and organic matter. Many factors, including urinary alterations (eg, hyperoxaluria), associated diseases (eg, hypertension, diabetes), and consumption or exposure to cytotoxic substances (eg, analgesic abuse) were associated with these types of calculi. Our findings have indicated that injury is the first cause of papillary COM calculus formation, with the location of the injury determining the morphology of the resulting calculus. Copyright © 2010 Elsevier Inc. All rights reserved.

  10. Magnesium and occluded water in calcium carbonate monohydrate

    Science.gov (United States)

    Dejehet, F.; Idrissi, S.; Debuys, R.

    1999-04-01

    Calcium carbonate monohydrate spherulites (˜102 μm diameter) with different magnesium contents were synthesized from artificial seawater. Stable spherulites are only obtained if [Mg]/[Ca] ≥ 1-1.3 in the mother solution. Spherulites are surrounded by a skin of ˜15 μm thickness, about 5 times richer in Mg2+ than the bulk and which play a protective role from the stability viewpoint. Etching and crushing experiments were performed which confirm i.a. that the isotropic CO3- and CO2- radicals are located in the occluded water surrounding the constituent crystallites of the spherulites. Des sphérules de carbonate de calcium monohydraté de ˜102 μm de diamètre avec des teneurs en magnésium différentes ont été synthétisées à partir d'eau de mer artificielle. Des sphérules stables ne sont obtenues que si [Mg]/[Ca] ≥ 1-1.3 dans la solution mère. Les sphérules sont entourées d'une peau de ˜15 μm d'épaisseur, à peu près 5 fois plus riche en Mg2+ que la masse et qui assure sa stabilité. Des expériences de décapage et de broyage ont confirmé e.a. que les radicaux isotropes CO3- et CO2- sont localisés dans l'eau occluse entourant les cristallites à l'intérieur des sphérules.

  11. Influence of solvents on the habit modification of alpha lactose monohydrate single crystals

    Science.gov (United States)

    Parimaladevi, P.; Srinivasan, K.

    2013-02-01

    Restricted evaporation of solvent method was adopted for the growth of alpha lactose monohydrate single crystals from different solvents. The crystal habits of grown crystals were analysed. The form of crystallization was confirmed by powder x-ray diffraction analysis. Thermal behaviour of the grown crystals was studied by using differential scanning calorimetry.

  12. Comparative study of erythritol and lactose monohydrate as carriers for inhalation: atomic force microscopy and in vitro correlation.

    Science.gov (United States)

    Traini, Daniela; Young, Paul M; Jones, Matthew; Edge, Stephen; Price, Robert

    2006-02-01

    The adhesion of micronised salbutamol sulphate to two carrier excipients, lactose monohydrate and erythritol, was investigated using the atomic force microscope (AFM) colloid probe technique and correlated with their respective physico-mechanical properties and aerosolisation performance. The particle size, morphology and moisture sorption properties of the carriers were similar thereby allowing direct comparison of functionality. AFM force measurements (n = 1024 force curves) were obtained between salbutamol sulphate drug probes (n = 4) and the excipients, as 63-90 microm sieve fractions and atomically smooth crystals. In general, significant differences in drug adhesion to lactose monohydrate and erythritol were observed (ANOVA, plactose monohydrate and drug probe adhesion to erythritol was established with salbutamol sulphate-lactose monohydrate adhesion being 60-70% of that of the erythritol system. In vitro analysis suggested good correlation with the adhesion measurements. The aerosolisation of salbutamol sulphate from erythritol carrier particles was significantly less (ANOVA, plactose monohydrate, with a fine particle dose (lactose monohydrate and erythritol carriers, respectively (n = 3).

  13. Crystallisation of α-lactose monohydrate from dimethyl sulfoxide (DMSO) solutions: influence of β-lactose

    Science.gov (United States)

    Dincer, T. D.; Parkinson, G. M.; Rohl, A. L.; Ogden, M. I.

    1999-09-01

    In this study, the dimethyl sulfoxide (DMSO)-lactose system has been used to study the effect of β-lactose on the morphology of α-lactose monohydrate crystals. DMSO was used as the solvent as it greatly reduces the rate of mutarotation of α-lactose to β-lactose. It is shown that as the β-content of the solution increases, the crystal shape starts increasing in the a and b directions, whereas the major growth occurs in the c direction at low levels of β-lactose. The morphology of the α-lactose monohydrate crystal calculated by molecular modelling is in good agreement with that of the crystals grown in the presence of low β-lactose concentrations. Atomic force microscopy has revealed growth spirals and unit cell high steps on the (0 2 0) face of crystals grown in the presence of low β-anomer concentration.

  14. Crystal growth mechanisms of the (0 1 0) face of α-lactose monohydrate crystals

    Science.gov (United States)

    Dincer, T. D.; Ogden, M. I.; Parkinson, G. M.

    2009-04-01

    The growth rates of the (0 1 0) face of α-lactose monohydrate crystals were measured at 30, 40 and 50 °C in the relative supersaturation range 0.55-2.33 in aqueous solutions. The mechanisms of growth were investigated. Spiral growth was found to be the mechanism of growth up to a critical relative supersaturation ( s-1) crit=1.9 at 30 °C. Above the critical relative supersaturation, the crystal growth mechanisms were predicted to change. All growth models fit equally well to the growth rates. No two-dimensional nucleation was observed above critical supersaturation by AFM. On the other hand increased step height and roughness on the edges of steps were observed. It was concluded that the growth mechanism of the (0 1 0) face of α-lactose monohydrate crystal is spiral growth. A parabolic relationship was obtained below critical supersaturation followed by a linear relationship with relative supersaturation.

  15. Structure and vibrational spectra of L-alanine L-alaninium picrate monohydrate

    Science.gov (United States)

    Ghazaryan, V. V.; Fleck, M.; Petrosyan, A. M.

    2012-05-01

    Preparation, crystal and molecular structure as well as vibrational spectra of the crystal L-alanine L-alaninium picrate monohydrate are described. The title crystal is monoclinic, space group P21. The asymmetric unit contains one dimeric (L-Ala⋯L-Ala+) cation, one picrate anion and a water molecule. The O⋯O distance in the dimeric cation is equal to 2.553(2) Å. The IR and Raman spectra are interpreted based on the structure.

  16. Creatine monohydrate increases bone mineral density in young Sprague-Dawley rats.

    Science.gov (United States)

    Antolic, Anamaria; Roy, Brian D; Tarnopolsky, Mark A; Zernicke, Ronald F; Wohl, Gregory R; Shaughnessy, Stephen G; Bourgeois, Jacqueline M

    2007-05-01

    Creatine kinase, found in osteoblasts, is an enzyme that is upregulated in response to interventions that enhance bone mass accretion. Creatine monohydrate supplementation can increase fat-free mass in young healthy men and women and can reduce markers of bone breakdown in boys with Duchenne muscular dystrophy. The objective of this study was to determine the influence of supplementation with creatine monohydrate on bone structure and function in growing rats, to establish a therapeutic model. Creatine monohydrate (2% w.w.) (CR; N = 16) or standard rat chow (CON; N = 16) was fed to Sprague-Dawley rats beginning at 5 wk of age, for 8 wk. Bone mineral density (BMD) and content (BMC) were assessed using dual-energy x-ray absorptiometry at the beginning and end of the protocol. The rats were sacrificed, and one femur was removed for the determination of mechanical properties. The CR-treated rats showed greater lumbar BMD and femoral bending load at failure compared with the CON rats (P properties and its effects in disorders associated with bone loss.

  17. A combined modelling and experimental study of the surface energetics of alpha-lactose monohydrate.

    Science.gov (United States)

    Saxena, A; Kendrick, J; Grimsey, I M; Roberts, R; York, P

    2010-02-01

    The surface energy of alpha-lactose monohydrate measured by inverse gas chromatography (IGC) is reported along with a dynamic molecular modelling study of the interaction of the various molecular probes with different surfaces of alpha-lactose monohydrate. The IGC results show that alpha-lactose monohydrate is acidic in nature. Using quantitative calculations of the energy of adsorption, the acidic nature of the surface is confirmed and the calculated values agree closely with the experimentally measured values. Along with the acidic nature, dynamic molecular modelling also reveals that the presence of a channel and water molecules on a surface affects the surface energetics of that face. The presence of water on the surface can decrease or increase the surface energy by either blocking or attracting a probe molecule, respectively. This property of water depends on its position and association with other functional groups present on the surface. The effect of a channel or cavity on the surface energy is shown to depend on its size, which determines whether the functional groups in the channel are assessable by probe molecules or not. Overall molecular modelling explains, at the molecular level, the effect of different factors affecting the surface energy of individual faces of the crystal. (c) 2009 Wiley-Liss, Inc. and the American Pharmacists Association.

  18. Simultaneous Determination of Sitagliptin Phosphate Monohydrate and Metformin Hydrochloride in Tablets by a Validated UPLC Method.

    Science.gov (United States)

    Malleswararao, Chellu S N; Suryanarayana, Mulukutla V; Mukkanti, Khagga

    2012-01-01

    A novel approach was used to develop and validate a rapid, specific, accurate and precise reverse phase ultra performance liquid chromatographic (UPLC) method for the simultaneous determination of Sitagliptin phosphate monohydrate and Metformin hydrochloride in pharmaceutical dosage forms. The chromatographic separation was achieved on Aquity UPLC BEH C8 100 × 2.1 mm, 1.7 μm, column using a buffer consisting of 10 mM potassium dihydrogen phosphate and 2 mM hexane-1-sulfonic acid sodium salt (pH adjusted to 5.50 with diluted phosphoric acid) and acetonitrile as organic solvent in a gradient program. The flow rate was 0.2 mL min(-1) and the detection wavelength was 210 nm. The limit of detection (LOD) for Sitagliptin phosphate monohydrate and Metformin hydrochloride was 0.2 and 0.06 μg mL(-1), respectively. The limit of quantification (LOQ) for Sitagliptin phosphate monohydrate and Metformin hydrochloride was 0.7 and 0.2 μg mL(-1), respectively. This method was validated with respect to linearity, accuracy, precision, specificity and robustness. The method was also found to be stability-indicating.

  19. Carcinogenicity and chronic toxicity of hydrazine monohydrate in rats and mice by two-year drinking water treatment.

    Science.gov (United States)

    Matsumoto, Michiharu; Kano, Hirokazu; Suzuki, Masaaki; Katagiri, Taku; Umeda, Yumi; Fukushima, Shoji

    2016-04-01

    The carcinogenicity and chronic toxicity of hydrazine monohydrate was examined by administrating hydrazine monohydrate in drinking water to groups of 50 F344/DuCrj rats and 50 Crj:BDF1 mice of both sexes for two years. The drinking water concentration of hydrazine monohydrate was 0, 20, 40 or 80 ppm (wt/wt) for male and female rats and male mice; and 0, 40, 80 or 160 ppm for female mice. Survival rates of each group of males and females rats and mice were similar to the respective controls, except female rats administered 80 ppm. Two-year administration of hydrazine monohydrate produced an increase in the incidences of hepatocellular adenomas and carcinomas in rats of both sexes along with hepatic foci. In mice, the incidences of hepatocellular adenomas and carcinomas were increased in females, and significantly increased incidences of hepatocellular adenomas in females administered 160 ppm were observed. Thus, hydrazine monohydrate is carcinogenic in two species, rats and mice. Additionally, non-neoplastic renal lesions in rats and mice and non-neoplastic nasal lesions in mice were observed.

  20. Radiolysis of Sulfuric Acid, Sulfuric Acid Monohydrate, and Sulfuric Acid Tetrahydrate and Its Relevance to Europa

    Science.gov (United States)

    Loeffler, M. J.; Hudson, R. L.; Moore, M. H.; Carlson, R. W.

    2011-01-01

    We report laboratory studies on the 0.8 MeV proton irradiation of ices composed of sulfuric acid (H2SO4), sulfuric acid monohydrate (H2SO4 H2O), and sulfuric acid tetrahydrate (H2SO4 4H2O) between 10 and 180 K. Using infrared spectroscopy, we identify the main radiation products as H2O, SO2, (S2O3)x, H3O+, HSO4(exp -), and SO4(exp 2-). At high radiation doses, we find that H2SO4 molecules are destroyed completely and that H2SO4 H2O is formed on subsequent warming. This hydrate is significantly more stable to radiolytic destruction than pure H2SO4, falling to an equilibrium relative abundance of 50% of its original value on prolonged irradiation. Unlike either pure H2SO4 or H2SO4 H2O, the loss of H2SO4 4H2O exhibits a strong temperature dependence, as the tetrahydrate is essentially unchanged at the highest irradiation temperatures and completely destroyed at the lowest ones, which we speculate is due to a combination of radiolytic destruction and amorphization. Furthermore, at the lower temperatures it is clear that irradiation causes the tetrahydrate spectrum to transition to one that closely resembles the monohydrate spectrum. Extrapolating our results to Europa s surface, we speculate that the variations in SO2 concentrations observed in the chaotic terrains are a result of radiation processing of lower hydration states of sulfuric acid and that the monohydrate will remain stable on the surface over geological times, while the tetrahydrate will remain stable in the warmer regions but be destroyed in the colder regions, unless it can be reformed by other processes, such as thermal reactions induced by diurnal cycling.

  1. Crystal studies, vibrational spectra and non-linear optical properties of L-histidine chloride monohydrate.

    Science.gov (United States)

    Ben Ahmed, A; Feki, H; Abid, Y; Boughzala, H; Minot, C

    2010-01-01

    This paper presents the results of our calculations on the geometric parameters, vibrational spectra and hyperpolarizability of a non-linear optical material L-histidine chloride monohydrate. Due to the lack of sufficiently precise information on geometric parameters available in literature, theoretical calculations were preceded by re-determination of the crystal X-ray structure. Single crystal of L-histidine chloride monohydrate has been growing by slow evaporation of an aqueous solution at room temperature. The compound crystallizes in the non-Centro-symmetric space group P2(1)2(1)2(1) of orthorhombic system. IR spectrum has been recorded in the range [400-4000 cm(-1)]. All the experimental vibrational bands have been discussed and assigned to normal mode or to combinations on the basis of our calculations. The optimized geometric bond lengths and bond angles obtained by using DFT//B3LYP/6-31G (d) method show a good agreement with the experimental data. The calculated vibrational spectra are in well agreement with the experimental one. To investigate microscopic second-order non-linear optical NLO behavior of the examined complex, the electric dipole mu, the polarizability alpha and the hyperpolarizability beta were computed using DFT//B3LYP/6-31G (d) method. The time-dependent density functional theory (TD-DFT) was employed to descript the molecular electron structure of the title compound using the B3LYP/6-31G (d) method. According to our calculations, L-histidine chloride monohydrate exhibits non-zero beta value revealing microscopic second-order NLO behavior. Copyright 2009 Elsevier B.V. All rights reserved.

  2. Crystal studies, vibrational spectra and non-linear optical properties of L-histidine chloride monohydrate

    Science.gov (United States)

    Ahmed, A. Ben; Feki, H.; Abid, Y.; Boughzala, H.; Minot, C.

    2010-01-01

    This paper presents the results of our calculations on the geometric parameters, vibrational spectra and hyperpolarizability of a non-linear optical material L-histidine chloride monohydrate. Due to the lack of sufficiently precise information on geometric parameters available in literature, theoretical calculations were preceded by re-determination of the crystal X-ray structure. Single crystal of L-histidine chloride monohydrate has been growing by slow evaporation of an aqueous solution at room temperature. The compound crystallizes in the non-Centro-symmetric space group P2 12 12 1 of orthorhombic system. IR spectrum has been recorded in the range [400-4000 cm -1]. All the experimental vibrational bands have been discussed and assigned to normal mode or to combinations on the basis of our calculations. The optimized geometric bond lengths and bond angles obtained by using DFT//B3LYP/6-31G (d) method show a good agreement with the experimental data. The calculated vibrational spectra are in well agreement with the experimental one. To investigate microscopic second-order non-linear optical NLO behavior of the examined complex, the electric dipole μ, the polarizability α and the hyperpolarizability β were computed using DFT//B3LYP/6-31G (d) method. The time-dependent density functional theory (TD-DFT) was employed to descript the molecular electron structure of the title compound using the B3LYP/6-31G (d) method. According to our calculations, L-histidine chloride monohydrate exhibits non-zero β value revealing microscopic second-order NLO behavior.

  3. The effects of creatine monohydrate supplementation with and without D-pinitol on resistance training adaptations.

    Science.gov (United States)

    Kerksick, Chad M; Wilborn, Colin D; Campbell, William I; Harvey, Travis M; Marcello, Brandon M; Roberts, Mike D; Parker, Adam G; Byars, Allyn G; Greenwood, Lori D; Almada, Anthony L; Kreider, Richard B; Greenwood, Mike

    2009-12-01

    Coingestion of D-pinitol with creatine (CR) has been reported to enhance creatine uptake. The purpose of this study was to evaluate whether adding D-pinitol to CR affects training adaptations, body composition, whole-body creatine retention, and/or blood safety markers when compared to CR ingestion alone after 4 weeks of resistance training. Twenty-four resistance trained males were randomly assigned in a double-blind manner to creatine + pinitol (CRP) or creatine monohydrate (CR) prior to beginning a supervised 4-week resistance training program. Subjects ingested a typical loading phase (i.e., 20 g/d-1 for 5 days) before ingesting 5 g/d-1 the remaining 23 days. Performance measures were assessed at baseline (T0), week 1 (T1), and week 4 (T2) and included 1 repetition maximum (1RM) bench press (BP), 1RM leg press (LP), isokinetic knee extension, and a 30-second Wingate anaerobic capacity test. Fasting blood and body composition using dual-energy x-ray absorptiometry (DEXA) were determined at T1 and T3. Data were analyzed by repeated measures analysis of variance (ANOVA). Creatine retention increased (p 0.05). Significant improvements in upper- and lower-body strength and body composition occurred in both groups. However, significantly greater increases in lean mass and fat-free mass occurred in the CR group when compared to CRP (p pinitol to creatine monohydrate does not appear to facilitate further physiological adaptations while resistance training. Creatine monohydrate supplementation helps to improve strength and body composition while resistance training. Data from this study assist in determining the potential role the addition of D-pinitol to creatine may aid in facilitating training adaptations to exercise.

  4. Thermal Decomposition Kinetics of Lead 2,4,6-Trinitroresorcinate Monohydrate

    Institute of Scientific and Technical Information of China (English)

    HU Rong-zu; YAO Pu; LI Jing; CHEN San-ping; GAO Sheng-li; ZHAO Feng-qi; SONG Ji-rong; SHI Qi-zhen; CHEN Pei; LUO Yang; ZHAO Hong-an

    2004-01-01

    The non-isothermal decomposition of lead 2,4,6-trinitroresorcinate monohydrate, Pb (TNR) · H2O. was investigated by means of TG-DTA, DSC and IR. The thermal decomposition mechanism and the dissociated kinetics were also investigated. The kinetic parameters were obtained from the analysis of the DSC curves by integral and differential methods. The most probable kinetic model function of the dehydration reaction of Pb(TNR) · H2O was suggested by the comparison of the kinetic parameters.

  5. Growth kinetics of calcium oxalate monohydrate. III. Variation of solution composition

    Science.gov (United States)

    Bijvoet, Olav L. M.; Blomen, Leo J. M. J.; Will, Eric J.; van der Linden, Hanneke

    1983-11-01

    The influence of the variations of initial supersaturation, ionic strength and calcium-to-oxalate ratio on the growth kinetics of calcium oxalate monohydrate from suspension at 37°C have been investigated in an isotopic system. All experiments can be described with a single growth formula, containing three constants: kA (growth rate constant), La (thermodynamic solubility product) and [ tm] (a parameter describing the agglomeration of any seed suspension). This formula is able to predict any growth curve when the initial concentrations of seed, oxalate and indifferent electrolyte are known. Comparisons with datak from the literature are discussed.

  6. Inhibition of Monosodium Urate Monohydrate-mediated Hemolysis by Vitamin E

    Institute of Scientific and Technical Information of China (English)

    Qiong XIE; Shude LI; Weiyang FENG; Yongzhi LI; Yuanliang WU; Wei HU; Youguang HUANG

    2007-01-01

    Microcrystals of monosodium urate monohydrate (MSUM) induce cytolysis and hemolysis in erythrocytes. In this report, we studied the effect of vitamin E on MSUM-mediated hemolysis in human erythrocytes. Vitamin E significantly inhibited hemolysis induced by MSUM. The hydroxyl group in the chromanol ring of vitamin E is dispensable for protecting erythrocytes against hemolysis induced by MSUM,indicating that the inhibitory effect of vitamin E is not due to its antioxidant properties. However, both the chromanol ring and the isoprenoid side chain are important for vitamin E to suppress MSUM-induced hemolysis.Our current study suggests that vitamin E inhibits hemolysis induced by MSUM as a membrane stabilizer.

  7. In vivo comet assay of acrylonitrile, 9-aminoacridine hydrochloride monohydrate and ethanol in rats.

    Science.gov (United States)

    Nakagawa, Yuzuki; Toyoizumi, Tomoyasu; Sui, Hajime; Ohta, Ryo; Kumagai, Fumiaki; Usumi, Kenji; Saito, Yoshiaki; Yamakage, Kohji

    2015-07-01

    As part of the Japanese Center for the Validation of Alternative Methods (JaCVAM)-initiative international validation study of the in vivo rat alkaline comet assay, we examined the ability of acrylonitrile, 9-aminoacridine hydrochloride monohydrate (9-AA), and ethanol to induce DNA damage in the liver and glandular stomach of male rats. Acrylonitrile is a genotoxic carcinogen, 9-AA is a genotoxic non-carcinogen, and ethanol is a non-genotoxic carcinogen. Positive results were obtained in the liver cells of male rats treated with known genotoxic compounds, acrylonitrile and 9-AA.

  8. First Principles Calculation of Terahertz Vibrational Modes of a Disaccharide Monohydrate Crystal of Lactose

    Science.gov (United States)

    Saito, Shigeki; Inerbaev, Talgat M.; Mizuseki, Hiroshi; Igarashi, Nobuaki; Note, Ryunosuke; Kawazoe, Yoshiyuki

    2006-11-01

    First-principles calculations of the crystalline vibrations of a lactose monohydrate crystal in the terahertz (THz) region were performed using periodic density functional theory calculations. The calculated vibrational modes in the THz region were derived from group motions with different sizes: molecules of lactose and crystal water, pyranose rings, and intramolecular frames. The intermolecular modes with large vibrational amplitude of lactose of 17.5-100.6 cm-1 and of crystal-water of 136.1-237.7 cm-1 were clearly separated. This article especially refers to the intermolecular vibrational modes of crystal water with the THz absorption, which provide detectable spectral features of hydrated crystals.

  9. The influence of crystal morphology on the kinetics of growth of calcium oxalate monohydrate

    Science.gov (United States)

    Millan, A.; Sohnel, O.; Grases, F.

    1997-08-01

    The growth of several calcium oxalate monohydrate seeds in the presence and absence of additives (phytate, EDTA and citrate) has been followed by potentiometry measurements. Growth rates have been calculated from precipitate curves by a cubic spline method and represented in logarithmic plots versus supersaturation. Crystal growth kinetics were found to be dependent on crystal morphology, crystal perfection and degree of aggregation. Some seeds were dissolving in supersaturated solutions. Other seeds showed an initial growth phase of high-order kinetics. The effect of the additives was also different on each seed. Three alternative mechanisms for calcium oxalate crystal growth are proposed.

  10. Theoretical calculation of zero field splitting parameters of Cr{sup 3+} doped ammonium oxalate monohydrate

    Energy Technology Data Exchange (ETDEWEB)

    Kripal, Ram, E-mail: ram_kripal2001@rediffmail.com; Yadav, Awadhesh Kumar, E-mail: aky.physics@gmail.com

    2015-06-15

    Zero field splitting parameters (ZFSPs) D and E of Cr{sup 3+} ion doped ammonium oxalate monohydrate (AOM) are calculated with formula using the superposition model. The theoretically calculated ZFSPs for Cr{sup 3+} in AOM crystal are compared with the experimental value obtained by electron paramagnetic resonance (EPR). Theoretical ZFSPs are in good agreement with the experimental ones. The energy band positions of optical absorption spectra of Cr{sup 3+} in AOM crystal calculated with CFA package are in good match with the experimental values.

  11. CARBOCYSTEINE LYSINE SALT MONOHYDRATE IN TREATMENT OF DISEASES OF LOWER RESPIRATORY TRACT IN CHILDREN

    Directory of Open Access Journals (Sweden)

    T. A. Kruchkova

    2013-01-01

    Full Text Available Inflammatory diseases of the respiratory tract are characterized by changes in rheological properties of the phlegm and lower of the mucociliary clearance. Adjustment of mucoregulatory agents is of a special significance in treatment of diseases of the lower respiratory tract in children. Aim: to assess efficacy of carbocysteine lysine salt monohydrate as a mucokinetic agent in children with respiratory tract diseases. Patients and methods: 65 children (31 girls and 34 boys aged from 5 to 16 years old with acute respiratory tract diseases received treatment in Belgorod pediatric out-patient clinic № 4 were included into the study. The results of the clinical follow-up of these children are shown in the article. Results: carbocysteine lysine salt monohydrate was found to be effective and safe in treatment of acute and chronic inflammatory diseases of the respiratory tract in children. The authors observed quicker convalescence of the patients and possibility of combination of this drug with other medicines used in pediatric practice. Conclusions: the above-mentioned drug when used in combination with antibacterial agents intensifies penetration of the latter into the bronchial secretion and bronchial mucous membrane thereby increasing their efficacy. The drug does not have toxicity, is well-tolerated even when prolonged using and can be recommended for treatment of cough in children both under out- and in-patients conditions.Keywords: children, respiratory tract diseases, carbocysteine.

  12. Effects of monohydric alcohols and polyols on the thermal stability of a protein

    Science.gov (United States)

    Murakami, Shota; Kinoshita, Masahiro

    2016-03-01

    The thermal stability of a protein is lowered by the addition of a monohydric alcohol, and this effect becomes larger as the size of hydrophobic group in an alcohol molecule increases. By contrast, it is enhanced by the addition of a polyol possessing two or more hydroxyl groups per molecule, and this effect becomes larger as the number of hydroxyl groups increases. Here, we show that all of these experimental observations can be reproduced even in a quantitative sense by rigid-body models focused on the entropic effect originating from the translational displacement of solvent molecules. The solvent is either pure water or water-cosolvent solution. Three monohydric alcohols and five polyols are considered as cosolvents. In the rigid-body models, a protein is a fused hard spheres accounting for the polyatomic structure in the atomic detail, and the solvent is formed by hard spheres or a binary mixture of hard spheres with different diameters. The effective diameter of cosolvent molecules and the packing fractions of water and cosolvent, which are crucially important parameters, are carefully estimated using the experimental data of properties such as the density of solid crystal of cosolvent, parameters in the pertinent cosolvent-cosolvent interaction potential, and density of water-cosolvent solution. We employ the morphometric approach combined with the integral equation theory, which is best suited to the physical interpretation of the calculation result. It is argued that the degree of solvent crowding in the bulk is the key factor. When it is made more serious by the cosolvent addition, the solvent-entropy gain upon protein folding is magnified, leading to the enhanced thermal stability. When it is made less serious, the opposite is true. The mechanism of the effects of monohydric alcohols and polyols is physically the same as that of sugars. However, when the rigid-body models are employed for the effect of urea, its addition is predicted to enhance the

  13. EPR and optical absorption studies of Cr3+ ions in d-gluconic acid monohydrate.

    Science.gov (United States)

    Kripal, Ram; Singh, Pragya; Govind, Har

    2009-10-01

    EPR studies are carried out on Cr(3+) ions doped in d-gluconic acid monohydrate (C(6)H(12)O(7)*H(2)O) single crystals at 77 K. From the observed EPR spectra, the spin Hamiltonian parameters g, |D| and |E| are measured to be 1.9919, 349 (x 10(-4)) cm(-1) and 113 (x 10(-4)) cm(-1), respectively. The optical absorption of the crystal is also studied at room temperature. From the observed band positions, the cubic crystal field splitting parameter Dq (2052 cm(-1)) and the Racah interelectronic repulsion parameter B (653 cm(-1)) are evaluated. From the correlation of EPR and optical data the nature of bonding of Cr(3+) ion with its ligands is discussed.

  14. 1,3-Dicyclohexyl-3-[(pyridin-2-ylcarbonyl]urea monohydrate from synchrotron radiation

    Directory of Open Access Journals (Sweden)

    Solange M. S. V. Wardell

    2011-10-01

    Full Text Available The title urea derivative crystallizes as a monohydrate, C19H27N3O2·H2O. The central C3N grouping is almost planar (r.m.s. deviation = 0.0092 Å, and the amide and pyridine groups are substantially twisted out this plane [dihedral angles = 62.80 (12 and 34.98 (10°, respectively]. Supramolecular double chains propagating along the b-axis direction feature in the crystal packing whereby linear chains sustained by N—H...O hydrogen bonds formed between the amide groups are linked by helical chains of water molecules (linked by O—H...O hydrogen bonds. The H atom that participates in these water chains is disordered over two positions of equal occupancy. The double chains are connected into a two-dimensional array by C—H...O contacts and the layers stack along the a axis.

  15. Crystal structure of potassium (1S-d-lyxit-1-ylsulfonate monohydrate

    Directory of Open Access Journals (Sweden)

    Alan H. Haines

    2015-08-01

    Full Text Available The title compound, K+·C5H11O8S−·H2O [systematic name: potassium (1S,2S,3S,4R-1,2,3,4,5-pentahydroxypentane-1-sulfonate monohydrate], formed by reaction of d-lyxose with potassium hydrogen sulfite in water, crystallizes as colourless square prisms. The anion has an open-chain structure in which the S atom, the C atoms of the sugar chain and the oxygen atom of the hydroxymethyl group form an essentially all-trans chain with the corresponding torsion angles lying between 178.61 (12 and 157.75 (10°. A three-dimensional bonding network exists in the crystal structure involving coordination of two crystallographically independent potassium ions by O atoms (one cation being hexa- and the other octa-coordinate, with each lying on a twofold rotation axis, and extensive intermolecular O—H...O hydrogen bonding.

  16. A second monoclinic polymorph of ethylenediammonium bis(hydrogen squarate monohydrate

    Directory of Open Access Journals (Sweden)

    Louiza Zenkhri

    2011-05-01

    Full Text Available The title compound, C2H10N22+·2HC4O4−·H2O, a new polymorph of ethylenediammonium bis(hydrogen squarate monohydrate, was synthesized by slow evaporation of an acid solution. The asymetric unit contains two hydrogen squarate anions, two half-molecules of protonated ethylenediamine arranged around a twofold axis and one water molecule. In the crystal, N—H...O and O—H...O hydrogen bonds between the hydrogen squarate anions, protonated N atoms from the amine group and water molecules lead to a three-dimensional framework. In particular, the cohesion between the squarate groups is ensured by very short intermolecular hydrogen bonds bonds. The title compound crystallized together with the previously reported polymorph [Mathew et al. (2002. J. Mol. Struct. 641, 263–279].

  17. Nucleation of Alpha lactose monohydrate induced using flow through a venturi orifice

    Science.gov (United States)

    McLeod, J. S.; Paterson, A. H. J.; Bronlund, J. E.; Jones, J. R.

    2010-03-01

    Nucleation is a determinant of the final crystal size distribution produced during a crystallization process. Other studies in the literature have shown that mixing influences alpha lactose monohydrate nucleation. To investigate this in more detail, three different sized Venturi orifices were used to provide a point of passive mixing for supersaturated lactose solutions. This system allowed the study of different factors associated with characterising the mixing process, including cavitation, power input, Reynolds number and vortex formation. A strong relationship was found between the number of vortices created in the system and the nucleation rate. It is speculated that the vortices decrease the distance required for diffusion of molecules in the system, increasing the rate at which they can come together to form a stable nuclei.

  18. N′-[(E-2-Hydroxy-5-iodobenzylidene]furan-2-carbohydrazide monohydrate

    Directory of Open Access Journals (Sweden)

    Rahman Bikas

    2012-02-01

    Full Text Available The organic molecule of the title monohydrate, C12H9IN2O3·H2O, features a disordered furyl ring with the major component [site occupancy = 0.575 (18] having the carbonyl O and furyl O atoms syn, and the other conformation having these atoms anti. The molecule is slightly twisted with the dihedral angle between the benzene and furyl rings being 10.3 (6° (major component. An intramolecular O—H...N(imine hydrogen bond is formed. In the crystal, the water molecule accepts a hydrogen bond from an amine H atom, and forms two O—H...O(carbonyl hydrogen bonds, thereby linking three different carbohydrazide molecules. The result is a supramolecular layer parallel to (001. The closest contacts between layers are of the type I...I, at a distance of 3.6986 (6 Å.

  19. Crystallization and Structure Determination of Fac-Triammin-Aquo-Oxalato-Cobalt (III-Nitrate Monohydrate

    Directory of Open Access Journals (Sweden)

    Cristian G. Hrib

    2014-11-01

    Full Text Available The title compound, fac-triammin-aquo-oxalato-cobalt(III-nitrate monohydrate, fac-[Co(NH33(C2O4(H2O]NO3·H2O (2, was prepared according to an original synthetic protocol published exactly 100 years ago by Alfred Werner by dissolving the indigo-blue non-electrolyte complex mer-triammin-chloro-oxalato-cobalt(III, mer-[Co(NH33(C2O4Cl] (1, in boiling half-concentrated nitric acid. Contrary to the literature, it did not crystallize directly from the reaction mixture, but crystallization could be induced by saturating the solution with NaClO4. The structure of 2 has monoclinic (P21/n symmetry. The crystal structure displays an extensive array of N–H···O and O–H···O hydrogen bonding.

  20. Papillary and Nonpapillary Calcium Oxalate Monohydrate Renal Calculi: Comparative Study of Etiologic Factors

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    Enrique Pieras

    2006-01-01

    Full Text Available Calcium oxalate monohydrate (COM renal calculi can be classified into two groups: papillary and nonpapillary. In this paper, a comparative study between etiologic factors of COM papillary and nonpapillary calculi is performed. The study included 40 patients with COM renal calculi. The urine of these individuals was analyzed. Case history, lifestyle, and dietetic habits were obtained.No significant differences between urinary biochemical data of both groups were observed; 50% of COM papillary stone formers and 40% of COM nonpapillary stone formers had urolithiasis family history. A low consumption of phytate-rich products was observed for both groups. A relationship between profession with occupational exposure to cytotoxic products and COM papillary renal lithiasis was detected.The results suggest that COM papillary calculi would be associated to papillary epithelium alterations together with a crystallization inhibitors deficit, whereas COM nonpapillary calculi would be associated to the presence of heterogeneous nucleants and a crystallization inhibitors deficit.

  1. Characterization studies on the additives mixed L-arginine phosphate monohydrate (LAP) crystals

    Energy Technology Data Exchange (ETDEWEB)

    Haja Hameed, A.S., E-mail: hajahameed2001@gmail.co [PG and Research Department of Physics, Jamal Mohamed College, Tiruchirappalli 620 020, Tamil Nadu (India); Karthikeyan, C. [PG and Research Department of Physics, Jamal Mohamed College, Tiruchirappalli 620 020, Tamil Nadu (India); Ravi, G. [Department of Physics, Alagappa University, Karaikudi 630 003 (India); Rohani, S. [Department of Chemical and Biochemical Engineering, The University of Western Ontario, London, Ontario, N6A 5B9 (Canada)

    2011-04-01

    L-arginine phosphate monohydrate (LAP), potassium thiocyanate (KSCN) mixed LAP (LAP:KSCN) and sodium sulfite (Na{sub 2}SO{sub 3}) mixed LAP (LAP:Na{sub 2}SO{sub 3}) single crystals were grown by slow cooling technique. The effect of microbial contamination and coloration on the growth solutions was studied. The crystalline powders of the grown crystals were examined by X-ray diffraction and the lattice parameters of the crystals were estimated. From the FTIR spectroscopic analysis, various functional group frequencies associated with the crystals were assigned. Vickers microhardness studies were done on {l_brace}1 0 0{r_brace} faces for pure and additives mixed LAP crystals. From the preliminary surface second harmonic generation (SHG) results, it was found that the SHG intensity at (1 0 0) face of LAP:KSCN crystal was much stronger than that of pure LAP.

  2. (E-4-Methoxy-N′-(2,4,5-trifluorobenzylidenebenzohydrazide monohydrate

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    R. Maheswari

    2016-05-01

    Full Text Available The title Schiff base compound, C15H11F3N2O2·H2O, crystallized as a monohydrate. The conformation about the C=N bond is E. The molecule is almost planar, with the dihedral angle between the planes of the methoxybenzene and trifluorobenzylidene rings being 7.46 (6°. In the crystal, molecules are linked by bifurcated Owater—H...(O,N hydrogen bonds and N—H...Owater and Owater—H...O and C—H...O hydrogen bonds, forming chains along [100]. The chains are linked by C—H...Owater hydrogen bonds, forming slabs parallel to the bc plane. Within the slabs there are offset π–π interactions present [intercentroid distance = 3.7883 (7 Å].

  3. Rotational spectroscopy of the atmospheric photo-oxidation product o-toluic acid and its monohydrate.

    Science.gov (United States)

    Schnitzler, Elijah G; Zenchyzen, Brandi L M; Jäger, Wolfgang

    2016-01-07

    o-Toluic acid, a photo-oxidation product in the atmosphere, and its monohydrate were characterized in the gas phase by pure rotational spectroscopy. High-resolution spectra were measured in the range of 5-14 Hz using a cavity-based molecular beam Fourier-transform microwave spectrometer. Possible conformers were identified computationally, at the MP2/6-311++G(2df,2pd) level of theory. For both species, one conformer was identified experimentally, and no methyl internal rotation splittings were observed, indicative of relatively high barriers to rotation. In the monomer, rocking of the carboxylic acid group is a large amplitude motion, characterized by a symmetrical double-well potential. This and other low-lying out-of-plane vibrations contribute to a significant (methyl top-corrected) inertial defect (-1.09 amu Å(2)). In the monohydrate, wagging of the free hydrogen atom of water is a second large amplitude motion, so the average structure is planar. As a result, no c-type transitions were observed. Water tunneling splittings were not observed, because the water rotation coordinate is characterized by an asymmetrical double-well potential. Since the minima are not degenerate, tunneling is precluded. Furthermore, a concerted tunneling path involving simultaneous rotation of the water moiety and rocking of the carboxylic acid group is precluded, because the hilltop along this coordinate is a virtual, rather than a real, saddle-point. Inter- and intramolecular non-covalent bonding is discussed in terms of the quantum theory of atoms in molecules. The percentage of o-toluic acid hydrated in the atmosphere is estimated to be about 0.1% using statistical thermodynamics.

  4. Electron attachment to the guanine-cytosine nucleic acid base pair and the effects of monohydration and proton transfer.

    Science.gov (United States)

    Gupta, Ashutosh; Jaeger, Heather M; Compaan, Katherine R; Schaefer, Henry F

    2012-05-17

    The guanine-cytosine (GC) radical anion and its interaction with a single water molecule is studied using ab initio and density functional methods. Z-averaged second-order perturbation theory (ZAPT2) was applied to GC radical anion for the first time. Predicted spin densities show that the radical character is localized on cytosine. The Watson-Crick monohydrated GC anion is compared to neutral GC·H2O, as well as to the proton-transferred analogue on the basis of structural and energetic properties. In all three systems, local minima are identified that correspond to water positioned in the major and minor grooves of macromolecular DNA. On the anionic surface, two novel structures have water positioned above or below the GC plane. On the neutral and anionic surfaces, the global minimum can be described as water interacting with the minor groove. These structures are predicted to have hydration energies of 9.7 and 11.8 kcal mol(-1), respectively. Upon interbase proton-transfer (PT), the anionic global minimum has water positioned in the major groove, and the hydration energy increases to 13.4 kcal mol(-1). PT GC·H2O(•-) has distonic character; the radical character resides on cytosine, while the negative charge is localized on guanine. The effects of proton transfer are further investigated through the computed adiabatic electron affinities (AEA) of GC and monohydrated GC, and the vertical detachment energies (VDE) of the corresponding anions. Monohydration increases the AEAs and VDEs by only 0.1 eV, while proton-transfer increases the VDEs substantially (0.8 eV). The molecular charge distribution of monohydrated guanine-cytosine radical anion depends heavily on interbase proton transfer.

  5. FORMULATION AND EVALUATION OF TASTE MASKED ORALLY DISINTEGRATING TABLETS OF SITAGLIPTIN PHOSPHATE MONOHYDRATE

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    Abbaraju Prasanna Lakshmi

    2012-09-01

    Full Text Available The purpose of the work is to mask the unpleasant taste of sitagliptin phosphate monohydrate with mannitol by co-grinding method and to formulate it as an oral disintegrating tablet by direct compression method. Drug-mannitol complexes were taken in 1:1, 1:1.5 and 1:2 ratios and tested for in vitro and in vivo bitter masking capacity of mannitol, drug content and molecular property. Different super-disintegrants like croscaramellose, sodium starch glycolate and crospovidone was used as disintegrating agents. The prepared tablets were characterized for tensile strength, wetting time, water absorption ratio, and In vitro and in vivo disintegration time. In addition, aspartame is used as sweetening agent which gives more pleasant taste in the mouth. Among all the formulations F1 to F6, Formulation F6 has good taste masking capacity and fast disintegration within 40sec. Furthermore, 96.7% of the drug has been released in 15min.The results disclosed that the productivity of taste masking of the drug has been done effectively with mannitol and 40mg of crosscarmellose sodium is efficient for rapid disintegrating of tablet.

  6. EPR and optical study of Mn{sup 2+}-doped lithium hydrogen oxalate monohydrate single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Kripal, Ram [Department of Physics, University of Allahabad, Allahabad 211002 (India)]. E-mail: ram_kripal2001@rediffmail.com; Govind, Har [Department of Electronics, Ewing Christian College, Allahabad 211003 (India)]. E-mail: chaurasia_har@yahoo.co.in; Maurya, Manju [Department of Physics, University of Allahabad, Allahabad 211002 (India)

    2007-01-15

    EPR study of Mn{sup 2+}-doped lithium hydrogen oxalate monohydrate single crystals are done at room temperature. The Mn{sup 2+} spin-Hamiltonian parameters are evaluated employing a large number of resonant line positions observed for different orientations of the external magnetic field. The values of g, A, B, D, E and a are 1.9942+/-0.0002, 114+/-2x10{sup -4}, 103+/-2x10{sup -4}, 180+/-2x10{sup -4}, 57+/-2x10{sup -4} and 7+/-1x10{sup -4}cm{sup -1}, respectively. The optical absorption study of the crystal is also done. The observed bands are assigned as transitions from the {sup 6}A{sub 1g}(S) ground state to various excited quartet levels of Mn{sup 2+} ion in a cubic crystalline field. These bands are fitted with four parameters, inter-electronic repulsion parameters (B and C), crystal field parameter (D{sub q}) and Tree's correction ({alpha}). The values found for the parameters are B=814cm{sup -1}, C=2255cm{sup -1}, D{sub q}=780cm{sup -1}, and {alpha}=76cm{sup -1}. On the basis of the data obtained, the surrounding crystalline field and the nature of metal-ligand bonding are discussed.

  7. EPR and optical absorption studies of vanadyl ions in potassium oxalate monohydrate

    Energy Technology Data Exchange (ETDEWEB)

    Kripal, Ram [Department of Physics, University of Allahabad, Allahabad 211002 (India)]. E-mail: ram_kripal2001@rediffmail.com; Maurya, Manju [Department of Physics, University of Allahabad, Allahabad 211002 (India)]. E-mail: mmanju8@yahoo.co.in; Govind, Har [Department of Electronics, Ewing Christian College, Allahabad 211003 (India)

    2007-04-15

    Electron paramagnetic resonance (EPR) studies are reported on vanadyl (VO{sup 2+}) ions in potassium oxalate monohydrate (POM) single crystals at room temperature. The results indicate that the paramagnetic impurity takes up an interstitial site in the lattice. The angular variation of EPR spectra in three mutually perpendicular planes are used to determine the spin Hamiltonian parameters and the values obtained are: g{sub x} =2.0153{+-}0.0002, g{sub y} =1.9489{+-}0.0002, g{sub z} =1.9155{+-}0.0002 and A{sub x} =(63{+-}2)x10{sup -4} cm{sup -1}, A{sub y} =(92{+-}2)x10{sup -4} cm{sup -1}, A{sub z} =(193{+-}2)x10{sup -4} cm{sup -1}. The optical absorption spectrum of VO{sup 2+} ions in the crystal lattice is also studied at room temperature. The characteristic spectrum of the VO{sup 2+} ions has four absorption bands. The band positions are calculated using the energy expressions and compared with the observed values to confirm the transitions. The analysis of the spectrum indicates that the first three bands correspond to d-d transitions and the last band is probably charge transfer band. Crystal field parameter (Dq) and tetragonal parameters (Ds and Dt) are also evaluated. From optical and EPR data various bonding parameters are obtained and nature of bonding in the crystal is discussed.

  8. Structural, Hirshfeld surface and spectroscopic studies of the noncentrosymmetric 1-ethylpiperazinediium pentachloroantimonate (III) monohydrate

    Science.gov (United States)

    Soudani, S.; Zeller, M.; Jelsch, C.; Lefebvre, F.; Ben Nasr, Cherif

    2016-08-01

    1-Ethylpiperazinediium pentachloroantimonate (III) monohydrate, C6H16N2SbCl5·H2O, has been synthesized by the reaction of antimony trioxide (Sb2O3) and 1-ethylpiperazine in an aqueous solution of hydrochloric acid. The structure crystallizes in orthorhombic system, in the non-centrosymmetric space group Pca21 and consists of isolated [C6H16N2]2+ cations, square pyramidal [SbCl5]2- anions and lattice water molecules. Osbnd H⋯Cl hydrogen bonds link the [SbCl5]2- anions and water molecules to form double chains stretching along the [101] direction. The chains in turn are linked to the organic cations via Nsbnd H⋯Cl, Csbnd H⋯Cl, Csbnd H⋯O and Nsbnd H⋯O hydrogen bonds to form a three-dimensional network. This structure presents an example of a general square pyramidal complex ion containing a stereo-chemically active lone pair of electrons. Solid state 13C and 15N CP-MAS NMR spectra are in agreement with the X-ray structure, and vibrational absorption bands were identified by infrared spectroscopy. DFT calculations allowed the attribution of the NMR peaks and IR absorption bands. The interactions variability of the two independent cations and ten chloride atoms is analyzed via Hirshfeld surface analysis.

  9. Mebendazole mesylate monohydrate: a new route to improve the solubility of mebendazole polymorphs.

    Science.gov (United States)

    de Paula, Karina; Camí, Gerardo E; Brusau, Elena V; Narda, Griselda E; Ellena, Javier

    2013-10-01

    Mebendazole mesylate monohydrate, a new stable salt of mebendazole (MBZ), has been synthesized and fully characterized. It was obtained from recrystallization of MBZ forms A, B, or C in diverse solvents with the addition of methyl sulfonic acid solution. The crystal packing is first organized as a two-dimensional array consisting of rows of alternating MBZ molecules linked to columns of mesylate ions by hydrogen bonds. The three-dimensional structure is further developed by classical intermolecular interactions involving water molecules. In addition, nonclassical contacts are also found. The vibrational behavior is consistent with the crystal structure, the most important functional groups showing shifts to lower or higher frequencies in relation to the MBZ polymorphs. Thermal analysis indicates that the compound is stable up to 50°C. Decomposition occurs in five steps. Solubility studies show that the title compound presents a significant higher performance than polymorph C. © 2013 Wiley Periodicals, Inc. and the American Pharmacists Association J Pharm Sci 102:3528-3538, 2013.

  10. The electronic structure of alloxan monohydrate. Spectroscopic and density functional synergic approach

    Science.gov (United States)

    Elroby, Shaaban A.; Aziz, Saadullah G.; Hilal, Rifaat H.

    2017-02-01

    In the present communication, quantitative interpretation and assignments of the electronic absorption spectra, vibrational and one- and two-dimensional NMR spectra of alloxan, are detailed. A synergic analysis based on DFT and TD-DFT calculations and the experimental findings are performed. Attempt is made to relate these spectral findings to the electronic structure of alloxan. The computed electronic spectrum predicted three well defined bands. Natural transition orbital analysis indicate an intramolecular charge transfer from npπ orbital of the water oxygen atom resulting in the short wavelength nπ* at ∼200 nm. Furthermore, UV-photoabsorption cross section for alloxan and its monohydrate are simulated. The spectrum, composed of 10 excited states, was simulated with the nuclear ensemble approximation, sampling a Wigner distribution with 300 points. The FT-IR spectrum of alloxan, measured in the solid state as KBr pellets is reported and is computed at the DFT/B3LYP/6-311++G** level of theory. All observed vibrations are assigned. The 600 MHz one- and two-dimensional COSY, 1H NMR spectra of alloxan, measured in DMSO, are reported and analyzed and computed theoretically using the GIAO method. Hydrogen-bond interactions are responsible for remarkable downfield shift of 1H NMR peaks for alloxan.

  11. Tuning Ca:P ratio by NaOH from monocalcium phosphate monohydrate (MCPM)

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Chen; Cao, Peng, E-mail: p.cao@auckland.ac.nz

    2016-09-15

    In this study we report on a continual change of Ca:P ratio in monocalcium phosphate monohydrate (MCPM) by increasing the amount of NaOH added in to the MCPM. The phase identification, chemical compositions, thermal analysis and micro-morphology of the chemically formed powders were characterised with X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), X-ray fluorescence (XRF), thermogravimetric analysis (TGA), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The Ca:P ratio is observed to gradually change from 1.0, which corresponds to dicalcium phosphate dehydrate – DCPD, to stoichiometric 1.67 of apatite. Depending on the attained Ca:P ratio in the powder synthesized in the aqueous solutions, subsequent calcination of these chemically formed powders leads to the formation of various single phasic calcium phosphates or biphasic compounds. It is proposed that the high solubility of MCPM results in fast dissolution and reprecipitation. A multi-step chemical reaction is proposed to elucidate the reaction sequence in the aqueous MCPM−NaOH systems. - Highlights: • Ca:P ratio changes from DCPD to stoichiometric apatite by changing NaOH molarity. • Calcination leads to various mono- or bi-phasic calcium phosphate. • The reaction and phase transformation sequences were investigated.

  12. Growth and characterization of a third order nonlinear optical single crystal: Ethylenediamine-4-nitrophenolate monohydrate

    Energy Technology Data Exchange (ETDEWEB)

    Dhanalakshmi, B. [Department of Physics, Asan Memorial College of Engineering and Technology, Chengalpattu 603 203, Tamil Nadu (India); Ponnusamy, S., E-mail: suruponnus@gmail.com [Center for Materials Science and Nano Devices, Department of Physics, SRM University, Kattankulathur 603 203, Tamil Nadu (India); Muthamizhchelvan, C.; Subhashini, V. [Center for Materials Science and Nano Devices, Department of Physics, SRM University, Kattankulathur 603 203, Tamil Nadu (India)

    2015-10-15

    Highlights: • EDA4NPH crystal possesses negative nonlinear refractive index. • The crystal exhibits high third-order NLO susceptibility. • Wide transparency of the crystal makes it suitable for NLO applications. • Dielectric studies substantiate the suitability for electro-optic applications. • The crystal possesses suitable mechanical strength for device fabrication. - Abstract: Bulk crystals of the charge-transfer complex, ethylenediamine-4-nitrophenolate monohydrate, were grown by slow solvent evaporation method from aqueous solution at room temperature. The X-ray diffraction measurements showed that the crystal belongs to centrosymmetric space group C2/c of monoclinic system. The functional groups in the complex were identified using FTIR, FTRaman and FTNMR analyses. The Z-scan measurements revealed the negative nonlinear refractive index of the crystal. The nonlinear absorption coefficient and third order nonlinear optical susceptibility calculated from the measurements were −3.5823 × 10{sup −3} cm/W and 2.3762 × 10{sup −6} esu respectively. The crystal was shown to be highly transparent above 366 nm by UV–vis spectroscopy and a yellow fluorescence was observed from PL spectrum. The TG–DTA and DSC analyses showed that the crystal is thermally stable up to 117.4 °C. The crystals were characterized by dielectric, etching and microhardness studies.

  13. Influence of ageing, grinding and preheating on the thermal behaviour of alpha-lactose monohydrate.

    Science.gov (United States)

    Garnier, S; Petit, S; Mallet, F; Petit, M-N; Lemarchand, D; Coste, S; Lefebvre, J; Coquerel, G

    2008-09-01

    It is shown that the onset temperature and the magnitude of thermal events observed during DSC analyses of alpha-lactose monohydrate can be strongly affected by various treatments such as ageing, manual grinding and preheating (cycle of preliminary dehydration and rehydration). In the case of grinding and preheating, the change of dehydration pathways was further investigated by using a suitable combination of characterization techniques, including X-ray powder diffraction (XRPD) performed with a synchrotron source (allowing an accurate Rietveld analysis), scanning electron microscopy (SEM), laser particle size measurements, FTIR spectroscopy and (1)H NMR for the determination of beta-lactose contents in samples. It appeared that the dehydration mechanism is affected not only by a smaller particle size distribution, but also by residual anisotropic lattice distortions and by the formation of surface defects or high energy surfaces. The fusion-recrystallization process occurring between anhydrous forms of alpha-lactose at ca. 170 degrees C is not significantly affected by grinding, whereas a preheating treatment induces an unexpected large increase of the enthalpy associated with this transition. Our observations and interpretations confirm the important role of water molecules in the crystal cohesion of the title compound and illustrate the necessity to consider the history of each sample for a satisfactory understanding of the physical properties and the behaviour of this important pharmaceutical excipient.

  14. The bulk crystallization of alpha-lactose monohydrate from aqueous solution.

    Science.gov (United States)

    Raghavan, S L; Ristic, R I; Sheen, D B; Sherwood, J N

    2001-07-01

    The bulk crystallization of alpha-lactose monohydrate from aqueous solution by primary nucleation has been studied under controlled conditions of supersaturation, temperature, and pH. The induction times to nucleation were extremely long compared with those generally observed for other materials, even at the high supersaturations used in the experiment. As a result, it was necessary to stir the supersaturated solution vigorously to induce nucleation in a reasonable but still lengthy working time. Even then, nucleation only occurred to a limited extent, following which growth ceased for 8-10 h before resuming. After this period, growth recommenced but again slowed to a low rate after another 8 h. At this stage, the yield of product was low and in most cases the particles had achieved sizes close to the maximum noted. The yields increased with further crystallization time (22-72 h total from the recommencement of growth) to give, under high initial supersaturation conditions, amounts of product close to the theoretical value. For the most part, however, the particle size did not increase with this later increase in yield, showing only significant changes after the extremely long total crystallization times. It is proposed that these extreme properties result from the formation in solution by mutarotation of the anomer alpha-lactose, which inhibits nucleation as well as its previously observed influence on growth.

  15. In situ investigation of growth rates and growth rate dispersion of α-lactose monohydrate crystals

    Science.gov (United States)

    Dincer, T. D.; Ogden, M. I.; Parkinson, G. M.

    2009-02-01

    The growth rates and growth rate dispersion (GRD) of four different faces of α-lactose monohydrate crystal were measured at 30, 40 and 50 °C in the relative supersaturation range 0.55-2.33 in aqueous solutions. The overall growth rate of the crystal is around 50-60% of the (0 1 0) face of the crystal. The power law was applied to the growth rates of the four faces and the activation energies were calculated to be between 9.5 and 13.7 kcal/mol. This indicates a diffusion-controlled growth, but the exponents calculated are between 2.5 and 3.1 which are higher than unity. Introduction of critical supersaturation decreased the exponents to between 1.8 and 2.4. The variance of GRD for the (0 1 0) face is twice the variance of the GRD of the (1 1 0) and (1 0 0) faces and 10 times higher than the (1 1¯ 1¯) face at the same supersaturations and temperatures. The GRD of the four faces were similar when expressed as a function of growth rate. However, the (0 1 1) face displayed lower GRD than the other faces at the same temperatures and supersaturations.

  16. Spectroscopic Manifestation of Vibrationally-Mediated Structure Change in the Isolated Formate Monohydrate

    Science.gov (United States)

    Denton, Joanna K.; Wolke, Conrad T.; Gorlova, Olga; Gerardi, Helen; McCoy, Anne B.; Johnson, Mark

    2016-06-01

    The breadth of the OH stretching manifold observed in the IR for bulk water is commonly attributed to the thermal population of excited states and the presence of many configurations within the water network. Here, I use carboxylate species as a rigid framework to isolate a single water molecule in the gas phase and cold ion vibrational pre-dissociation spectroscopy to explore excited state contributions to bandwidth. The spectrum of the carboxylate monohydrate exhibits a signature series of peaks in the OH stretching region of this system, providing an archetypal model to study vibrationally adiabatic mode separation. Previous analysis of this behavior accounts for the extensive progression in a Franck-Condon formalism involving displaced vibrationally adiabatic potentials. In this talk I will challenge this prediction by using isotopic substation to systematically change the level structure within these potentials. This picture quantitatively accounts for the diffuse spectrum of this complex at elevated temperature providing a convenient spectroscopic reporter for the temperature of ions in a trap. E. M. Myshakin, K. D. Jordan, E. L. Sibert III, M. A. Johnson J. Chem. Phys. 119, 10138 (2003) W.H. Robertson, et al. J. Phys Chem. 107, 6527 (2003)

  17. Effectiveness of carbocysteine lysine salt monohydrate on models of airway inflammation and hyperresponsiveness.

    Science.gov (United States)

    Asti, C; Melillo, G; Caselli, G F; Daffonchio, L; Hernandez, A; Clavenna, G; Omini, C

    1995-06-01

    We investigated the possible effects of the mucoactive drug Carbocysteine lysine salt monohydrate (CLS.H2O) on experimentally-induced airway inflammation and hyperresponsiveness. CLS.H2O given by the oral route (300 mg kg(-1)) significantly reduced neutrophil infiltration into the airway lumen induced by intratracheal injection of IL-1 beta in rats. In addition, CLS.H2O inhibited dose-dependently (100-300 mg kg(-1) p.o.) the formation of pleural exudate and leukocyte recruitment induced by intrapleural injection of carrageenan in rats. Because of the close interaction between the inflammatory process and the development of airway hyperresponsiveness we also tested CLS.H2O on cigarette-smoke-induced inflammation and hyperreactivity in anaesthetized guinea-pigs. The drug, given either by oral (300 mg kg(-1)) or aerosol route (30-100 mg ml(-1)), was able to reduce the increase in airway responsiveness induced by smoke and the associated cell recruitment detected in the bronchoalveolar lavage (BAL) fluids. These results suggest that CLS.H2O can exert an anti-inflammatory action in addition to its mucoregulatory activity. The anti-inflammatory and anti-hyperreactivity effect of the drug within the airways may be of advantage in the treatment of inflammatory lung diseases where mucus secretion together with airway inflammation and hyperreactivity contribute to airway obstruction.

  18. Carbocysteine lysine salt monohydrate (SCMC-LYS) is a selective scavenger of reactive oxygen intermediates (ROIs).

    Science.gov (United States)

    Brandolini, Laura; Allegretti, Marcello; Berdini, Valerio; Cervellera, Maria Neve; Mascagni, Patrizia; Rinaldi, Matteo; Melillo, Gabriella; Ghezzi, Pietro; Mengozzi, Manuela; Bertini, Riccardo

    2003-01-01

    Carbocysteine lysine salt monohydrate (SCMC-Lys) is a well-known mucoactive drug whose therapeutic efficacy is commonly related to the ability of SCMC-Lys to replace fucomucins by sialomucins. The aim of this study was to determine if SCMC-Lys could exert an anti-oxidant action by scavenging reactive oxygen intermediates (ROIs). Our results show that SCMC-Lys proved effective as a selective scavenger of hypochlorous acid (HOCl) and hydroxyl radical (OH.), this effect being related to the reactivity of the SCMC tioether group. The scavenger activity of SCMC-Lys was observed in free cellular system as well as in activated human polymorphonuclear neutrophils (PMNs). SCMC-Lys scavenger activity on HOCl was paralleled by a powerful protection from HOCl-mediated inactivation of alpha1-antitripsin (alpha1-AT) inhibitor, the main serum protease inhibitor. Production of interleukin-(IL-)8, a major mediator of PMN recruitment in inflammatory diseases, is known to be mediated by intracellular OH. SCMC-Lys significantly reduced IL-8 production on stimulated human peripheral blood mononuclear cells (PBMCs) in the same range of concentrations affecting OH. activity. It is concluded that SCMC-Lys could exert, in addition to its mucoactive capacity, an anti-oxidant action, thus contributing to the therapeutic efficacy of SCMC-Lys.

  19. Growth and characterization of new semiorganic nonlinear optical and piezoelectric lithium sulfate monohydrate oxalate single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Yadav, Harsh [Crystal Lab, Department of Physics & Astrophysics, University of Delhi, Delhi 110007 (India); Sinha, Nidhi [Department of Physics & Electronics, SGTB Khalsa College, University of Delhi, Delhi 110007 (India); Kumar, Binay, E-mail: b3kumar69@yahoo.co.in [Crystal Lab, Department of Physics & Astrophysics, University of Delhi, Delhi 110007 (India)

    2015-04-15

    Highlights: • A new semiorganic single crystal of LSO grown by slow evaporation technique. • Morphological studies of the LSO crystal deduced by BFDH law. • In the UV–vis spectrum wide transparent region and large band gap were found. • SHG is equal to KDP crystal and d{sub 33} was found to be equal to 6pC/N. • Grown crystal belongs to softer category. - Abstract: New semiorganic crystal of lithium sulfate monohydrate oxalate (LSO) for nonlinear application was synthesized by controlled slow evaporation method. The growth rate of various planes of the grown crystal was estimated by morphological study. Single crystal XRD analysis confirmed that the crystal belongs to triclinic lattice with space group P1. High transparency (∼95%) with large band gap (4.57 eV) was analyzed by UV–vis studies. FTIR and Raman spectroscopy were used to identify various functional groups present in the LSO crystal. SHG efficiency was found to be equal to the KDP crystal. Thermal stability (up to 117.54 °C) and melting point (242 °C) of the crystal were studied by TG-DTA. In dielectric measurements, the value of dielectric constant decreases with increase in frequency. Hardness studies confirmed soft nature of crystals. The piezoelectric coefficient was found to be 6pC/N along [0 0 1].

  20. EPR and optical absorption studies of Cu 2+ doped bis (glycinato) Mg (II) monohydrate single crystals

    Science.gov (United States)

    Dwivedi, Prashant; kripal, Ram

    2010-02-01

    Electron paramagnetic resonance (EPR) study of Cu 2+ doped bis (glycinato) Mg (II) monohydrate single crystals is carried out at room temperature. Copper enters the lattice substitutionally and is trapped at two magnetically inequivalent sites. The observed spectra are fitted to a spin-Hamiltonian of rhombic symmetry with the following values of the parameters: Cu 2+ (I), gx = 2.1577 ± 0.0002, gy = 2.2018 ± 0.0002, gz = 2.3259 ± 0.0002, Ax = (87 ± 2) × 10 -4 cm -1, Ay = (107 ± 2) × 10 -4 cm -1, Az = (141 ± 2) × 10 -4 cm -1; Cu 2+ (II), gx = 2.1108 ± 0.0002, gy = 2.1622 ± 0.0002, gz = 2.2971 ± 0.0002, Ax = (69 ± 2) × 10 -4 cm -1, Ay = (117 ± 2) × 10 -4 cm -1and Az = (134 ± 2) × 10 -4 cm -1. The ground state wave function of the Cu 2+ ion in this lattice is evaluated to be predominantly | x2 - y2lbond2 . The g-factor anisotropy is also calculated and compared with the experimental value. With the help of the optical absorption study, the nature of bonding in the complex is discussed.

  1. 2-(4-Hydroxyphenyl-1H-benzimidazol-3-ium chloride monohydrate

    Directory of Open Access Journals (Sweden)

    Jazmin E. González-Padilla

    2013-09-01

    Full Text Available The title molecular salt, C13H11N2O+·Cl−·H2O, crystallizes as a monohydrate. In the cation, the phenol and benzimidazole rings are almost coplanar, making a dihedral angle of 3.18 (4°. The chloride anion and benzimidazole cation are linked by two N+—H...Cl− hydrogen bonds, forming chains propagating along [010]. These chains are linked through O—H...Cl hydrogen bonds involving the water molecule and the chloride anion, which form a diamond core, giving rise to the formation of two-dimensional networks lying parallel to (10-2. Two π–π interactions involving the imidazolium ring with the benzene and phenol rings [centroid–centroid distances = 3.859 (3 and 3.602 (3 Å, respectively], contribute to this second dimension. A strong O—H...O hydrogen bond involving the water molecule and the phenol substituent on the benzimidazole unit links the networks, forming a three-dimensional structure.

  2. Growth and characterization of new semi-organic L-proline strontium chloride monohydrate single crystals

    Science.gov (United States)

    Gupta, Manoj K.; Sinha, Nidhi; Kumar, Binay

    2011-01-01

    The present communication deals with the synthesis, single crystal growth and characterization of a new nonlinear optical material L-proline strontium chloride monohydrate ( L-PSCM). Single crystals have been grown using the slow solvent evaporation technique. Single crystal XRD analysis confirmed that the crystal belongs to the orthorhombic structure with lattice parameter a=6.6966(3) Å, b=12.4530(5) Å, c=15.2432(5) Å and space group P2 12 12 1. Presence of various functional groups in L-PSCM and protonation of the ions were confirmed by Fourier transform infrared spectroscopy (FT-IR) analysis. The melting point of the single crystal was found to be 126 °C using DSC. Ultraviolet-visible spectral analyses showed that the crystal has low UV cut-off at 226 nm combined with very good transparency of 90% in a wide range. The optical band gap was estimated to be 5.82 eV. Capacitance and dielectric-loss measurements were carried out at different temperatures in the frequency range 1 kHz-2 MHz. The dielectric constant and loss factor were found to be 21 and 0.03 at 1 kHz at room temperature, respectively. Microhardness mechanical studies show that hardness number ( Hv) increases with load for L-PSCM single crystals the by Vickers microhardness method. Second harmonic generation (SHG) efficiency was found to be 0.078 times the value of KDP.

  3. Solid-State Characterization and Interconversion of Recrystallized Amodiaquine Dihydrochloride in Aliphatic Monohydric Alcohols.

    Science.gov (United States)

    Sirikun, Wiriyaporn; Chatchawalsaisin, Jittima; Sutanthavibul, Narueporn

    2016-04-01

    Amodiaquine dihydrochloride monohydrate (AQ-DM) was obtained by recrystallizing amodiaquine dihydrochloride dihydrate (AQ-DD) in methanol, ethanol, and n-propanol. Solid-state characterization of AQ-DD and AQ-DM was performed using X-ray powder diffractometry, Fourier transform infrared spectroscopy, thermogravimetry, and differential scanning calorimetry. All recrystallized samples were identified as AQ-DM. Crystal habits of AQ-DD and AQ-DM were shown to be needle-like and rhombohedral crystals, respectively. When AQ-DD and AQ-DM were exposed to various relative humidity in dynamic vapor sorption apparatus, no solid-state interconversion was observed. However, AQ-DM showed higher solubility than AQ-DD when exposed to bulk water during solubility study, while excess AQ-DM was directly transformed back to a more stable AQ-DD structure. Heating AQ-DM sample to temperatures ≥190°C induced initial change to metastable amorphous form (AQ-DA) which was rapidly recrystallized to AQ-DD upon ≥80%RH moisture exposure. AQ-DD was able to be recrystallized in alcohols (C1-C3) as AQ-DM solid-state structure. In summary, AQ-DM was shown to have different solubility, moisture and temperature stability, and interconversion pathways when compared to AQ-DD. Thus, when AQ-DM was selected for any pharmaceutical applications, these critical transformation and property differences should be observed and closely monitored.

  4. Assignment of the lowest-lying THz absorption signatures in biotin and lactose monohydrate by solid-state density functional theory

    Science.gov (United States)

    Allis, D. G.; Fedor, A. M.; Korter, T. M.; Bjarnason, J. E.; Brown, E. R.

    2007-06-01

    The narrow terahertz (THz) features in crystalline biotin and lactose monohydrate observed in recent experimental studies are considered by solid-state density functional theory (DFT) calculations. The lowest-frequency THz features in both solid-state biotin and lactose monohydrate are assigned to external hindered rotational modes and not to the lowest-frequency internal modes predicted from isolated-molecule calculations. The motions of the molecules associated with these narrow THz features and the interactions between molecules in the hydrogen-bonded networks of these molecular crystals are discussed, and comparisons are made to similar studies on molecular crystals not exhibiting strong intermolecular interactions.

  5. EPR and optical absorption study of Cu{sup 2+} doped lithium sulphate monohydrate (LSMH) single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Sheela, K. Juliet; Subramanian, P., E-mail: psubramaniangri@gmail.com [Department of Physics, Gandhigram Rural Institute-Deemed University, Gandhigram, Dindigul-624302, Tamilnadu (India); Krishnan, S. Radha; Shanmugam, V. M. [CSIR-Central Electrochemical Research Institute, Karaikudi-63006, Tamilnadu (India)

    2016-05-23

    EPR study of Cu{sup 2+} doped NLO active Lithium Sulphate monohydrate (Li{sub 2}SO{sub 4.}H{sub 2}O) single crystals were grown successfully by slow evaporation method at room temperature. The principal values of g and A tensors indicate existence of orthorhombic symmetry around the Cu{sup 2+} ion. From the direction cosines of g and A tensors, the locations of Cu{sup 2+} in the lattice have been identified as interstitial site. Optical absorption confirms the rhombic symmetry and ground state wave function of the Cu{sup 2+} ion in a lattice as d{sub x2-y2}.

  6. EPR and optical study of Mn{sup 2+} doped monohydrated dipotassium stannic chloride

    Energy Technology Data Exchange (ETDEWEB)

    Kripal, Ram, E-mail: ram_kripal2001@rediffmail.com; Singh, Manju

    2014-11-15

    Highlights: • EPR study of Mn{sup 2+}: DPSC crystal is done at room temperature. • The spin Hamiltonian parameters for two Mn{sup 2+} sites are determined. • The optical absorption study is also done. • The nature of metal–ligand bonding is discussed on the basis of EPR and optical data. • Theoretical zero-field splitting parameters match well with the experimental values. - Abstract: Electron paramagnetic resonance (EPR) study at room temperature (RT) is used to investigate the property of Mn{sup 2+} doped monohydrated dipotassium stannic chloride (K{sub 2}SnCl{sub 4}⋅H{sub 2}O) single crystal. EPR spectra show that there exist two substitutional sites, the spin Hamiltonian parameters for which are determined. The optical absorption study is also done at room temperature in the wavelength range 195–1100 nm. The observed bands are assigned as transitions from {sup 6}A{sub 1g}(S) ground state to various excited states. These bands are fitted with four parameters, namely Racah inter-electronic repulsion parameters B = 792 cm{sup −1}, C = 2278 cm{sup −1}; cubic crystal field splitting parameter Dq = 700 cm{sup −1} and Trees correction α = 76 cm{sup −1}. The nature of metal–ligand bonding is discussed on the basis of EPR and optical data. Superposition model (SPM) is used to find out the crystal field (CF) parameters and the perturbation formulae are used to obtain zero-field splitting (ZFS) parameters. Theoretically calculated ZFS parameters match well with the experimental values obtained from EPR study.

  7. Comparison of creatine monohydrate and carbohydrate supplementation on repeated jump height performance.

    Science.gov (United States)

    Koenig, Chad A; Benardot, Dan; Cody, Mildred; Thompson, Walter R

    2008-07-01

    Creatine monohydrate (CrMH) supplementation aids the ability to maintain performance during repeated bouts of high-intensity exercise, including jump performance. However, carbohydrate supplementation may also provide similar benefits and is less expensive. This study compared the effects of an energy-free placebo, 2 different caloric concentrations of carbohydrate drinks, and a CrMH supplement on repeated jump heights. Sixty active males (mean age, 22 +/- 3.2 years) performed 2 sets of countermovement static jump height tests (10 jumps over 60 seconds) separated by 5 days to determine the differential effects of the placebo, carbohydrate, and CrMH on jump height sustainability over 10 jumps. Subjects were randomly assigned to groups (15 subjects per group) to receive daily doses (x5 days) of carbohydrate drinks containing 100 or 250 kilocalories (kcal), a 25-g CrMH supplement, or an energy-free placebo. After 5 days, the CrMH group experienced a significant weight gain (+1.52; +/-0.89 kg, p energy-free placebo over the final 3-4 jumps. The 250-kcal carbohydrate-supplemented group experienced a level of benefit (p < 0.01) that was at least equal to that of the CrMH group (p < 0.05), suggesting that the higher dose of carbohydrate was as effective as CrMH in maintaining repeated bouts of high-intensity activity as measured by repeated static jumps. Given the equivalent performance improvement and the absence of weight gain, the carbohydrate supplementation could be considered the preferred option for weight-conscious power athletes involved in activities that require repeated- motion high-intensity activities.

  8. Enrofloxacinium citrate monohydrate: Preparation, crystal structure, thermal stability and IR-characterization

    Science.gov (United States)

    Golovnev, Nicolay N.; Vasiliev, Alexander D.; Kirik, Sergei D.

    2012-08-01

    Enrofloxacinium citrate monohydrate (I), CHFNO3+·CHO7-·HO, [C19H22FN3O3 - enrofloxacin, EnrH] has been crystallized from the mutual solution of citric acid and enrofloxacin in ambient conditions. The colorless crystals have been investigated using X-ray single crystal and powder techniques, and characterized by differential scanning calorimetry, thermogravimetry and infrared spectroscopy. The obtained compound can be considered as a salt with enrofloxacinium in the role of a cation and citrate as an anion. The ions ratio equals to 1:1. The compound crystallizes in the triclinic lattice with a = 9.0489(8) Å, b = 9.6531(8) Å, c = 14.913(1) Å, α = 98.813(1)°, β = 92.029(1)°, γ = 91.013(1)°, Z = 2, V = 1286.1(2) Å3, S.G. P1¯. The crystal structure determination reveals the importance of inter- and intramolecular interactions in the crystal formation. The EnrH2+ and HCit molecular ions are packed in alternating layers with water molecules inserted into the citrate layers. A citrate ion in the layer is linked via H-bondings with two adjacent ones and three water molecules. Enrofloxacinium cations are packaged by means of a benched mode and every cation is linked by three intermolecular thymus type H-bondings with nitrogens of adjacent cations and by two links with the oxygen of the citrate ions. The infrared spectra gave the evidence of H-bonding formation in the obtained salt. The π-stacking interactions are observed between the aromatic cycles of the adjacent cations which are located in an antiparallel style in a layer.

  9. Growth and characterization of new semi-organic L-proline strontium chloride monohydrate single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, Manoj K. [Crystal Lab, Department of Physics and Astrophysics, University of Delhi, Delhi 7 (India); Sinha, Nidhi [Department of Electronics, SGTB Khalsa College, University of Delhi, Delhi 7 (India); Kumar, Binay, E-mail: bkumar@physics.du.ac.i [Crystal Lab, Department of Physics and Astrophysics, University of Delhi, Delhi 7 (India)

    2011-01-01

    The present communication deals with the synthesis, single crystal growth and characterization of a new nonlinear optical material L-proline strontium chloride monohydrate (L-PSCM). Single crystals have been grown using the slow solvent evaporation technique. Single crystal XRD analysis confirmed that the crystal belongs to the orthorhombic structure with lattice parameter a=6.6966(3) A, b=12.4530(5) A, c=15.2432(5) A and space group P2{sub 1}2{sub 1}2{sub 1}. Presence of various functional groups in L-PSCM and protonation of the ions were confirmed by Fourier transform infrared spectroscopy (FT-IR) analysis. The melting point of the single crystal was found to be 126 {sup o}C using DSC. Ultraviolet-visible spectral analyses showed that the crystal has low UV cut-off at 226 nm combined with very good transparency of 90% in a wide range. The optical band gap was estimated to be 5.82 eV. Capacitance and dielectric-loss measurements were carried out at different temperatures in the frequency range 1 kHz-2 MHz. The dielectric constant and loss factor were found to be 21 and 0.03 at 1 kHz at room temperature, respectively. Microhardness mechanical studies show that hardness number (H{sub v}) increases with load for L-PSCM single crystals the by Vickers microhardness method. Second harmonic generation (SHG) efficiency was found to be 0.078 times the value of KDP.

  10. Second prize: Comprehensive proteomic analysis of human calcium oxalate monohydrate kidney stone matrix.

    Science.gov (United States)

    Canales, Benjamin K; Anderson, Lorraine; Higgins, Leeann; Slaton, Joel; Roberts, Ken P; Liu, Nathan; Monga, Manoj

    2008-06-01

    Previous efforts to identify the protein content of stone matrix have been limited by the lack of technology necessary to analyze the highly insoluble protein-crystalline complex. Our study objective is to characterize the matrix of calcium oxalate monohydrate (COM) stones using a comprehensive proteomics approach. Seven pure COM stones were powdered, and proteins were extracted using four different buffer solutions. Detergent cleanup spin columns or concentrators were used to remove detergent and to exchange buffers before trypsin digestion. Tryptic peptides were analyzed with reversed-phase, high-performance liquid chromatography (RP-HPLC) and tandem mass spectrometry (MS/MS) using a QSTAR Pulsar i quadrapole time of flight mass spectrometer. Tandem mass spectra were searched against National Center for Biotechnology Information human nonredundant database using ProteinPilot 1.0 software (Applied Biosystems, Inc.) for protein hits; peptide MS/MS spectra were manually inspected. Of the four buffers, only 2% sodium dodecyl sulfate (SDS) samples had normal HPLC and MS/MS elution patterns. We identified 68 distinct proteins with 95% confidence. More than 50 of the proteins have not been previously identified in stone matrix. Of particular note, a significant number of inflammatory proteins were identified, including immunoglobulins, defensin -3, clusterin, complement C3a, kininogen, and fibrinogen. SDS reducing buffer was efficient at solubilizing proteins from stone matrix for further MS-based proteomic analysis. A variety of cellular, structural, and plasma proteins comprise COM stone matrix. Several of the stone proteins are involved in cell injury pathways, which suggests that inflammation plays a role in human COM stone formation.

  11. Calcium oxalate monohydrate crystals internalized into renal tubular cells are degraded and dissolved by endolysosomes.

    Science.gov (United States)

    Chaiyarit, Sakdithep; Singhto, Nilubon; Thongboonkerd, Visith

    2016-02-25

    Interaction between calcium oxalate crystals and renal tubular cells has been recognized as one of the key mechanisms for kidney stone formation. While crystal adhesion and internalization have been extensively investigated, subsequent phenomena (i.e. crystal degradation and dissolution) remained poorly understood. To explore these mechanisms, we used fluorescein isothiocyanate (FITC)-labelled calcium oxalate monohydrate (COM) crystals (1000 μg/ml of crystals/culture medium) to confirm crystal internalization into MDCK (Type II) renal tubular cells after exposure to the crystals for 1 h and to trace the internalized crystals. Crystal size, intracellular and extracellular fluorescence levels were measured using a spectrofluorometer for up to 48 h after crystal internalization. Moreover, markers for early endosome (Rab5), late endosome (Rab7) and lysosome (LAMP-2) were examined by laser-scanning confocal microscopy. Fluorescence imaging and flow cytometry confirmed that FITC-labelled COM crystals were internalized into MDCK cells (14.83 ± 0.85%). The data also revealed a reduction of crystal size in a time-dependent manner. In concordance, intracellular and extracellular fluorescence levels were decreased and increased, respectively, indicating crystal degradation/dissolution inside the cells and the degraded products were eliminated extracellularly. Moreover, Rab5 and Rab7 were both up-regulated and were also associated with the up-regulated LAMP-2 to form large endolysosomes in the COM-treated cells at 16-h after crystal internalization. We demonstrate herein, for the first time, that COM crystals could be degraded/dissolved by endolysosomes inside renal tubular cells. These findings will be helpful to better understand the crystal fate and protective mechanism against kidney stone formation.

  12. Solution properties and taste behavior of lactose monohydrate in aqueous ascorbic acid solutions at different temperatures: Volumetric and rheological approach.

    Science.gov (United States)

    Sarkar, Abhijit; Sinha, Biswajit

    2016-11-15

    The densities and viscosities of lactose monohydrate in aqueous ascorbic acid solutions with several molal concentrations m=(0.00-0.08)molkg(-1) of ascorbic acid were determined at T=(298.15-318.15)K and pressure p=101kPa. Using experimental data apparent molar volume (ϕV), standard partial molar volume (ϕV(0)), the slope (SV(∗)), apparent specific volumes (ϕVsp), standard isobaric partial molar expansibility (ϕE(0)) and its temperature dependence [Formula: see text] the viscosity B-coefficient and solvation number (Sn) were determined. Viscosity B-coefficients were further employed to obtain the free energies of activation of viscous flow per mole of the solvents (Δμ1(0≠)) and of the solute (Δμ2(0≠)). Effects of molality, solute structure and temperature and taste behavior were analyzed in terms of solute-solute and solute-solvent interactions; results revealed that the solutions are characterized predominantly by solute-solvent interactions and lactose monohydrate behaves as a long-range structure maker.

  13. Synthesis, crystal growth and spectroscopic investigation of novel metal organic crystal: β-Alanine cadmium bromide monohydrate (β-ACBM)

    Science.gov (United States)

    Renugadevi, R.; Kesavasamy, R.

    2014-07-01

    β-Alanine cadmium bromide monohydrate (β-ACBM), a new metal organic crystal has been grown from aqueous solution by slow evaporation technique. The grown crystals have been subjected to single crystal X-ray diffraction analysis to determine the crystal structure. The β-ACBM crystallized in monoclinic system with space group P21/c. The presence of protons and carbons in the β-alanine cadmium bromide monohydrate was confirmed by 1H and 13C nuclear magnetic resonance spectral analysis. The mode of vibration of different molecular groups present in β-ACBM was identified by FT-IR spectral analysis. Transparency of crystals in UV-Vis-NIR region has also been studied. The thermal characteristics of as-grown crystals were analyzed using thermo gravimetric and differential thermal analyses. The magnetic property of the grown crystal was investigated using Vibrating Sample Magnetometer (VSM) at ambient temperature. The mechanical stability of β-ACBM was evaluated by Vickers microhardness measurement.

  14. Synthesis and non linear optical properties of new inorganic-organic hybrid material: 4-Benzylpiperidinium sulfate monohydrate

    Science.gov (United States)

    Kessentini, Yassmin; Ahmed, Ali Ben; Al-Juaid, Salih S.; Mhiri, Tahar; Elaoud, Zakaria

    2016-03-01

    Single crystals of 4-benzyl-piperidine sulfate monohydrate were grown by slow evaporation method at room temperature. The synthesized compound was characterized by means of single-crystal X-ray diffraction, FT-IR and Raman spectroscopy, UV-visible and photoluminescence studies. The title compound crystallises at room temperature in the non centrosymmetric space group P212121.The recorded UV-visible spectrum show good transparency in the visible region and indicates a non-zero value of the first Hyperpolarizability. Photoluminescence spectrum shows a broad and intense band at 440 nm and indicates that the crystal emits blue fluorescence. We also report DFT calculations of the electric dipole moments (μ), Polarizability (α), the static first Hyperpolarizability (β) and HOMO-LUMO analysis of the title compound was theoretically investigated by GAUSSIAN 03 package. The calculated static first Hyperpolarizability is equal to 6.4022 × 10-31 esu. The results show that 4-benzyl-piperidine sulfate monohydrate crystal might have important non linear optical behavior and can be a potential non linear optical material of interest.

  15. The crystal structure, vibrational spectra, thermal behaviour and second harmonic generation of aminoguanidinium(1+) hydrogen L-tartrate monohydrate

    Science.gov (United States)

    Macháčková, Zorka; Němec, Ivan; Teubner, Karel; Němec, Petr; Vaněk, Přemysl; Mička, Zdeněk

    2007-04-01

    Aminoguanidinium(1+) hydrogen L-tartrate monohydrate was prepared by crystallisation from aqueous solution and X-ray structural analysis was carried out. The substance crystallises in the orthorhombic system in space group P2 12 12 1, a = 7.1380(2) Å, b = 9.9700(4) Å, c = 14.0790(6) Å, V = 1001.94(7) Å 3, Z = 4, R = 0.0271 for 2272 observed reflections. The crystal structure consists of a 3D framework formed by hydrogen tartrate anions and water molecules with incorporated aminoguanidinium(1+) cations connected by a system of hydrogen bonds. The FTIR and FT Raman spectra of natural and N,O-deuterated compounds were measured and discussed at laboratory temperature. DSC measurements were carried out in the temperature range from 95 to 380 K. A weak anomaly was observed at a temperature of 268 K. Quantitative measurements of second harmonic generation of powdered aminoguanidinium(1+) hydrogen tartrate monohydrate at 800 nm were performed relative to KDP and a relative efficiency of 14% was observed.

  16. Study of Growth, Structural, Thermal and Nonlinear Optical Properties of Silica Gel Grown Calcium Iodate Monohydrate Crystals

    Directory of Open Access Journals (Sweden)

    Sharda J. Shitole

    2015-12-01

    Full Text Available Single crystals of calcium iodate, monohydrate [Ca (IO32, H2O] were grown by simple gel technique by single and double diffusion method. Morphologies and habit faces like prismatic, prismatic pyramidal, needle shaped, hopper crystals were obtained. Few crystals were opaque, some were translucent and some good quality transparent crystals were obtained. EDAX spectrum verified that crystals are of calcium iodate, monohydrate indeed and was used to find Atomic % and Weight %. Unit cell parameters were obtained from the X-ray diffractogram. The calculated unit cell parameters, β, and‘d’ values are in good agreement with reported ones. Structural analysis was done by using FTIR spectroscopy which confirmed the presence of fundamental infrared frequencies, generally observed in all iodate compounds. Thermal analysis exhibits three steps explicitly on heating the samples. The first step involves dehydration at 5500C, second step shows decomposition at 5800C, and the third step involves again decomposition at 6400C. Powder second harmonic generation experiments exhibit the nonlinear nature of the substance.

  17. Synthesis and molecular structure of the novel monohydrated 3- p-nitrophenylpyrazole derived from 1,3-diketone malonate

    Science.gov (United States)

    Jiménez-Cruz, Federico; Hernández-Ortega, Simón; Ríos-Olivares, Héctor

    2003-05-01

    The synthesis of dimethyl {2-[3-(4-nitrophenyl)-1 H-pyrazol-5-yl]ethyl}malonate monohydrate 1, C 16H 17N 3O 6·H 2O was performed and the molecular structure has been studied by using NMR, single crystal X-ray diffraction and ab initio calculations. The title compound presents a pyrazole ring (N1 to C5), a phenyl ring (C1″ to C6″) attached to C3 and the ethylene dimethyl malonate frame (C1' to C7') attached to C5. The torsion angle defined by N2C3C1″C2″ (-12.26°) showed that pyrazole and phenyl rings are not in the same plane. Monohydration in ( 1) is present in the structure by a NH⋯OH 2 hydrogen bonding, with a bond length of 1.782 Å. Experimental and theoretical evidences indicated the preference of the 3-tautomer over the corresponding 5-tautomer in the titled pyrazole.

  18. Effects of dietary supplementation with creatine monohydrate during the finishing period on growth performance, carcass traits, meat quality and muscle glycolytic potential of broilers subjected to transport stress

    National Research Council Canada - National Science Library

    Zhang, L; Li, J L; Gao, T; Lin, M; Wang, X F; Zhu, X D; Gao, F; Zhou, G H

    2014-01-01

    ...) creatine monohydrate (CMH) for 14 days. On the morning of 42 day, after an 8-h fast, the birds of CMH-free group were divided into two equal groups, and all birds of these four groups were transported according to the follow protocol...

  19. Solubilities of 2-Naphthalenesulfonic Acid Monohydrate and Sodium 2-Naphthalenesulfonate in Sulfuric Acid Solution and Their Application for Preparing Sodium 2-Naphthalenesulfonate

    Institute of Scientific and Technical Information of China (English)

    张凤宝; 景晖; 朱文宇; 张林; 刘博; 张国亮; 夏清

    2016-01-01

    The solubilities of 2-naphthalenesulfonic acid monohydrate and sodium 2-naphthalenesulfonate in sul-furic acid solutions were measured at temperatures ranging from 278.15 to 338.15 K by using a dynamic method. The concentration of sulfuric acid solution ranged from 0 to 80wt%,. The solubilities of 2-naphthalenesulfonic acid monohydrate and sodium 2-naphthalenesulfonate increased with temperature, and both of them were the lowest at 70wt%, of sulfuric acid solution(03w=0.70)while the highest in pure water. The solubility data were correlated by the modified Apelblat equation. Based on the solubility difference between 2-naphthalenesulfonic acid monohy-drate and sodium 2-naphthalenesulfonate, a new technique in which sodium sulfate was used to replace sodium sulfite in the neutralization reaction was developed. The suitable mole ratio of H2O to Na2SO4 in the neutralization reaction was 80∶1, and that of 2-naphthalenesulfonic acid monohydrate to Na2SO4 was 3.2∶1. The material bal-ance under the suitable mole ratios was given and discussed.

  20. Inhibition of calcium oxalate monohydrate growth by citrate and the effect of the background electrolyte

    Science.gov (United States)

    Weaver, Matthew L.; Qiu, S. Roger; Hoyer, John R.; Casey, William H.; Nancollas, George H.; De Yoreo, James J.

    2007-08-01

    Pathological mineralization is a common phenomenon in broad range of plants and animals. In humans, kidney stone formation is a well-known example that afflicts approximately 10% of the population. Of the various calcium salt phases that comprise human kidney stones, the primary component is calcium oxalate monohydrate (COM). Citrate, a naturally occurring molecule in the urinary system and a common therapeutic agent for treating stone disease, is a known inhibitor of COM. Understanding the physical mechanisms of citrate inhibition requires quantification of the effects of both background electrolytes and citrate on COM step kinetics. Here we report the results of an in situ AFM study of these effects, in which we measure the effect of the electrolytes LiCl, NaCl, KCl, RbCl, and CsCl, and the dependence of step speed on citrate concentration for a range of COM supersaturations. We find that varying the background electrolyte results in significant differences in the measured step speeds and in step morphology, with KCl clearly producing the smallest impact and NaCl the largest. The kinetic coefficient for the former is nearly three times larger than for the latter, while the steps change from smooth to highly serrated when KCl is changed to NaCl. The results on the dependence of step speed on citrate concentration show that citrate produces a dead zone whose width increases with citrate concentration as well as a continual reduction in kinetic coefficient with increasing citrate level. We relate these results to a molecular-scale view of inhibition that invokes a combination of kink blocking and step pinning. Furthermore, we demonstrate that the classic step-pinning model of Cabrera and Vermilyea (C-V model) does an excellent job of predicting the effect of citrate on COM step kinetics provided the model is reformulated to more realistically account for impurity adsorption, include an expression for the Gibbs-Thomson effect that is correct for all supersaturations

  1. (E-2-[(2-Butyl-4-chloro-1H-imidazol-5-ylmethylidene]-N-methylhydrazine-1-carbothioamide monohydrate

    Directory of Open Access Journals (Sweden)

    Sreenath Reddy Aabaka

    2016-09-01

    Full Text Available The title thiosemicarbazide derivative, C10H16ClN5S·H2O, crystallized as a monohydrate. The molecule has an E conformation about the azomethine C=N bond that links the methylhydrazine-1-carbothioamide moiety to the imidazole ring. The butyl chain substituent on the imdazole ring is disordered over two sets of sites, with a refined occupancy ratio of 0.509 (9:0.491 (9. In the crystal, molecules are linked by O—H...N and N—H...O hydrogen bonds involving the solvent water molecule, forming chains along the c-axis direction. The chains are linked by O—H...S and N—H...S hydrogen bonds, forming a three-dimensional framework.

  2. Crystal growth, structural and thermal studies of amino acids admixtured L-arginine phosphate monohydrate single crystals

    Science.gov (United States)

    Anandan, P.; Saravanan, T.; Parthipan, G.; Kumar, R. Mohan; Bhagavannarayana, G.; Ravi, G.; Jayavel, R.

    2011-05-01

    To study the improved characteristics of L-arginine phosphate monohydrate (LAP) crystals, amino acids mixed LAP crystals have been grown by slow cooling method. Amino acids like glycine, L-alanine, and L-valine have been selected for doping. Optical quality bulk crystals have been harvested after a typical growth period of about twenty days. The effect of amino acids in the crystal lattice and molecular vibrational frequencies of various functional groups in the crystals have been studied using X-ray powder diffraction and Fourier Transform infrared (FTIR) analyses respectively. Thermal behavior of the amino acids mixed LAP crystals have been studied from the TG and DTG analyses. High-resolution X-ray diffraction studies have been carried out to find the crystalline nature. Optical transmission studies have been carried out by UV-vis spectrophotometer. The cut off wavelength is below 240 nm for the grown crystals.

  3. Spectral, optical and mechanical studies on L-histidine hydrochloride monohydrate (LHC) single crystals grown by unidirectional growth technique

    Energy Technology Data Exchange (ETDEWEB)

    Robert, R. [Department of Physics, Government Arts College (Men), Krishnagiri (India); Justin Raj, C. [Department of Physics, Loyola College, Chennai 600 034 (India); Krishnan, S. [Department of Physics, R.M.K. Engineering College, Kavaripettai 601 206 (India); Uthrakumar, R.; Dinakaran, S. [Department of Physics, Loyola College, Chennai 600 034 (India); Jerome Das, S., E-mail: sjeromedas2004@yahoo.co [Department of Physics, Loyola College, Chennai 600 034 (India)

    2010-08-15

    Single crystals of nonlinear optical L-histidine hydrochloride monohydrate (LHC) were grown in an aqueous solution by the unidirectional crystal growth method within a period of 45 days along (1 0 1) plane. The grown crystals were subjected to single crystal X-ray diffraction analysis to confirm their orthorhombic structure having space group P2{sub 1}2{sub 1}2{sub 1}. Values of several physical parameters were determined for the grown crystal. Optical transmission studies revealed very low absorption and band gap energy was calculated for the LHC crystals. Further, some optical constant were also determined for the grown crystals. Anisotropy in Vicker's microhardness led to the assessment of fracture toughness, brittleness index and yield strength for the synthesized crystals. Nonlinear optical studies were carried out for the grown crystal and second harmonic generation (SHG) efficiency was found to be three times that of KDP crystals.

  4. RETRACTED: Crystal growth and spectroscopic characterization of Aloevera amino acid added lithium sulfate monohydrate: A non-linear optical crystal

    Science.gov (United States)

    Manimekalai, R.; Antony Joseph, A.; Ramachandra Raja, C.

    2014-03-01

    This article has been retracted: please see Elsevier Policy on Article Withdrawal. This article has been retracted at the request of authors. According to the author we have reported Aloevera Amino Acid added Lithium sulphate monohydrate [AALSMH] crystal is a new nonlinear optical crystal. From the recorded high performance liquid chromatography spectrum, by matching the retention times with the known compounds, the amino acids present in our extract are identified as homocystine, isoleucine, serine, leucine and tyrosine. From the thin layer chromatography and colorimetric estimation techniques, presence of isoleucine was identified and it was also confirmed by NMR spectrum. From the above studies, we came to conclude that AALSMH is new nonlinear optical crystal. After further investigation, lattice parameter values of AALSMH are coinciding with lithium sulphate. Therefore we have decided to withdraw our paper. Sorry for the inconvenience and time spent.

  5. Structures of protonated thymine and uracil and their monohydrated gas-phase ions from ultraviolet action spectroscopy and theory.

    Science.gov (United States)

    Pedersen, Sara Øvad; Byskov, Camilla Skinnerup; Turecek, Frantisek; Brøndsted Nielsen, Steen

    2014-06-19

    The strong UV chromophores thymine (Thy) and uracil (Ura) have identical heteroaromatic rings that only differ by one methyl substituent. While their photophysics has been elucidated in detail, the effect on the excited states of base protonation and single water molecules is less explored. Here we report gas-phase absorption spectra of ThyH(+) and UraH(+) and monohydrated ions and demonstrate that the substituent is not only responsible for spectral shifts but also influences the tautomer distribution, being different for bare and monohydrated ions. Spectra interpretation is aided by calculations of geometrical structures and transition energies. The lowest free-energy tautomer (denoted 178, enol-enol form) accounts for 230-280 nm (ThyH(+)) and 225-270 nm (UraH(+)) bands. ThyH(+) hardly absorbs above 300 nm, whereas a discernible band is measured for UraH(+) (275-320 nm), ascribed to the second lowest free-energy tautomer (138, enol-keto form) comprising a few percent of the UraH(+) population at room temperature. Band widths are similar to those measured of cold ions in support of very short excited-state lifetimes. Attachment of a single water increases the abundance of 138 relative to 178, 138 now clearly present for ThyH(+). 138 resembles more the tautomer present in aqueous solution than 178 does, and 138 may indeed be a relevant transition structure. The band of ThyH(+)(178) is unchanged, that of UraH(+)(178) is nearly unchanged, and that of UraH(+)(138) blue-shifts by about 10 nm. In stark contrast to protonated adenine, more than one solvating water molecule is required to re-establish the absorption of ThyH(+) and UraH(+) in aqueous solution.

  6. The effects of pre versus post workout supplementation of creatine monohydrate on body composition and strength

    Science.gov (United States)

    2013-01-01

    Background Chronic supplementation with creatine monohydrate has been shown to promote increases in total intramuscular creatine, phosphocreatine, skeletal muscle mass, lean body mass and muscle fiber size. Furthermore, there is robust evidence that muscular strength and power will also increase after supplementing with creatine. However, it is not known if the timing of creatine supplementation will affect the adaptive response to exercise. Thus, the purpose of this investigation was to determine the difference between pre versus post exercise supplementation of creatine on measures of body composition and strength. Methods Nineteen healthy recreational male bodybuilders (mean ± SD; age: 23.1 ± 2.9; height: 166.0 ± 23.2 cm; weight: 80.18 ± 10.43 kg) participated in this study. Subjects were randomly assigned to one of the following groups: PRE-SUPP or POST-SUPP workout supplementation of creatine (5 grams). The PRE-SUPP group consumed 5 grams of creatine immediately before exercise. On the other hand, the POST-SUPP group consumed 5 grams immediately after exercise. Subjects trained on average five days per week for four weeks. Subjects consumed the supplement on the two non-training days at their convenience. Subjects performed a periodized, split-routine, bodybuilding workout five days per week (Chest-shoulders-triceps; Back-biceps, Legs, etc.). Body composition (Bod Pod®) and 1-RM bench press (BP) were determined. Diet logs were collected and analyzed (one random day per week; four total days analyzed). Results 2x2 ANOVA results - There was a significant time effect for fat-free mass (FFM) (F = 19.9; p = 0.001) and BP (F = 18.9; p supplementation with creatine post workout is possibly more beneficial in comparison to pre workout supplementation with regards to FFM, FM and 1-RM BP. The mean change in the PRE-SUPP and POST-SUPP groups for body weight (BW kg), FFM (kg), FM (kg) and 1-RM bench press (kg) were as follows

  7. A study of the piezoelectric resonance in metal organic NLO single crystals: Sodium D-isoascorbate monohydrate and Lithium L-ascorbate dihydrate

    Energy Technology Data Exchange (ETDEWEB)

    Saripalli, Ravi Kiran, E-mail: rksaripalli@physics.iisc.ernet.in; Sanath Kumar, R.; Elizabeth, Suja [Department of Physics, Indian Institute of Science, Bengaluru-560012 (India); Raghavendra Rao, K. [Department of Physics, Indian Institute of Science, Bengaluru-560012 (India); PES University, 100 Feet Ring Road,Banashankari Stage III, Banashankari, Bengaluru-560085 (India); Bhat, H. L. [Department of Physics, Indian Institute of Science, Bengaluru-560012 (India); Centre for Nano and Soft Matter Sciences, Professor UR Rao Road, Jalahalli, Bengaluru-560013 (India)

    2016-05-06

    Large single crystals of Sodium D-isoacsorbate monohydrate and Lithium L-ascorbate dehydrate were grown using solution growth technique. Dielectric constant and dielectric loss were monitored as a function of frequency at different temperatures. These are typically characterized by strong resonance peaks. The piezoelectric coefficients d{sub 31}, elastic coefficient (S{sub 11}) and electromechanical coupling coefficient (k{sub 31}) were estimated by resonance-antiresonance method. The temperature dependence of the resonance-peaks frequencies was studied.

  8. A study of the piezoelectric resonance in metal organic NLO single crystals: Sodium D-isoascorbate monohydrate and Lithium L-ascorbate dihydrate

    Science.gov (United States)

    Saripalli, Ravi Kiran; Raghavendra Rao, K.; Sanath Kumar, R.; Bhat, H. L.; Elizabeth, Suja

    2016-05-01

    Large single crystals of Sodium D-isoacsorbate monohydrate and Lithium L-ascorbate dehydrate were grown using solution growth technique. Dielectric constant and dielectric loss were monitored as a function of frequency at different temperatures. These are typically characterized by strong resonance peaks. The piezoelectric coefficients d31, elastic coefficient (S11) and electromechanical coupling coefficient (k31) were estimated by resonance-antiresonance method. The temperature dependence of the resonance-peaks frequencies was studied.

  9. Comment on the paper: "Crystal growth and spectroscopic characterization of Aloevera amino acid added lithium sulfate monohydrate: a non-linear optical crystal".

    Science.gov (United States)

    Srinivasan, Bikshandarkoil R

    2015-01-05

    The title paper (Manimekalai et al., 2014) reports a slow evaporation solution growth of a so called 'Aloevera amino acid added lithium sulfate monohydrate' (AALSMH) crystal. In this communication, many points of criticism, concerning the crystal growth, NMR spectrum and X-ray powder pattern of this so called AALSMH nonlinear optical crystal are highlighted. Copyright © 2014 Elsevier B.V. All rights reserved.

  10. Study on Thermodynamic Properties for Binary Systems of Water + L-Cysteine Hydrochloride Monohydrate, Glycerol, and D-Sorbitol at Various Temperatures

    OpenAIRE

    F. Koohyar; Rostami, A. A.; Chaichi, M. J.; F. kiani

    2013-01-01

    Viscosities, refractive indices, and densities for aqueous solution of L-cysteine hydrochloride monohydrate ([LCHCMH]) and D-sorbitol, and also densities (ρ), refractive indices ( ), excess molar volumes ( ), and change of refractive indices on mixing ( ) for aqueous solution of glycerol have been measured at several mole fractions and temperatures (between  K and  K) at atmospheric pressure. The measurements were carried out using a vibrating-tube density meter for density, an Abbe refractom...

  11. Urinary creatine and methylamine excretion following 4 x 5 g x day(-1) or 20 x 1 g x day(-1) of creatine monohydrate for 5 days.

    Science.gov (United States)

    Sale, Craig; Harris, Roger C; Florance, James; Kumps, Alain; Sanvura, Robertine; Poortmans, Jacques R

    2009-05-01

    In this study, we examined the effect of two creatine monohydrate supplementation regimes on 24-h urinary creatine and methylamine excretion. Nine male participants completed two trials, separated by 6 weeks. Participants ingested 4 x 5 g x day(-1) creatine monohydrate for 5 days in one trial and 20 x 1 g x day(-1) for 5 days in the other. We collected 24-h urine samples on 2 baseline days (days 1-2), during 5 days of supplementation (days 3-7), and for 2 days post-supplementation (days 8-9). Urine was assayed for creatine using high-performance liquid chromatography and methylamine using gas chromatography. Less creatine was excreted following the 20 x 1 g x day(-1) regime (49.25 +/- 10.53 g) than the 4 x 5 g x day(-1) regime (62.32 +/- 9.36 g) (mean +/- s; P x 1 g x day(-1) and 4 x 5 g x day(-1) regimes, respectively (P x 1 g x day(-1) doses suggests a greater retention in the body and most probably in the muscle. Lower and more frequent doses of creatine monohydrate appear to further attenuate formation of methylamine.

  12. The influence of excipients on the stability of the moisture sensitive drugs aspirin and niacinamide: comparison of tablets containing lactose monohydrate with tablets containing anhydrous lactose.

    Science.gov (United States)

    Du, J; Hoag, S W

    2001-01-01

    The purpose of this study is to test the hypothesis that in tablet formulations, moisture-sensitive drugs formulated with lactose monohydrate have the same stability as formulations containing anhydrous lactose, and to characterize the kinetics of niacinamide degradation in the solid state. Aspirin and niacinamide decomposition were used as indicators of stability. Aspirin and niacinamide tablets containing either lactose monohydrate or anhydrous lactose were separately investigated at different temperatures and relative humidities; the stability tests were done at 25 degrees C--60% RH, 40 degrees C--80% RH, 60 degrees C--60% RH, 60 degrees C--80% RH, and 80 degrees C--80% RH. Official U.S. Pharmacopeia methods were used for the aspirin and niacinamide assays. Statistical analysis showed that tablets containing lactose monohydrate have the same stability as tablets containing anhydrous lactose, which means that even though water is present in the crystal structure, the bound water does not influence the reaction rate. In addition, niacinamide degradation in the solid-state can be described by a third order rate equation.

  13. Connecting the Morphological and Crystal Structural Changes during the Conversion of Lithium Hydroxide Monohydrate to Lithium Carbonate Using Multi-Scale X-ray Scattering Measurements

    Directory of Open Access Journals (Sweden)

    Greeshma Gadikota

    2017-09-01

    Full Text Available While CO2 storage technologies via carbon mineralization have focused on the use of earth-abundant calcium- and magnesium-bearing minerals, there is an emerging interest in the scalable synthesis of alternative carbonates such as lithium carbonate. Lithium carbonate is the carbonated end-product of lithium hydroxide, a highly reactive sorbent for CO2 capture in spacecraft and submarines. Other emerging applications include tuning the morphology of lithium carbonates synthesized from the effluent of treated Li-bearing batteries, which can then be reused in ceramics, glasses, and batteries. In this study, in operando Ultra-Small-Angle, Small-Angle, and Wide-Angle X-ray Scattering (USAXS/SAXS/WAXS measurements were used to link the morphological and crystal structural changes as lithium hydroxide monohydrate is converted to lithium carbonate. The experiments were performed in a flow-through reactor at PCO2 of 1 atm and at temperatures in the range of 25–500 °C. The dehydration of lithium hydroxide monohydrate to form lithium hydroxide occurs in the temperature range of 25–150 °C, while the onset of carbonate formation is evident at around 70 °C. A reduction in the nanoparticle size and an increase in the surface area were noted during the dehydration of lithium hydroxide monohydrate. Lithium carbonate formation increases the nanoparticle size and reduces the surface area.

  14. Scientific Opinion on safety and efficacy of coated granulated cobaltous carbonate monohydrate as feed additive for all species

    Directory of Open Access Journals (Sweden)

    EFSA Panel on Additives and Products or Substances used in Animal Feed

    2012-07-01

    Full Text Available

    Cobalt(III is a component of cobalamin. Its essentiality as trace element results from the capacity of certain animal species to synthesise cobalamin by the gastrointestinal microbiota. Feeding cobalt(II carbonate hydroxide (2:3 monohydrate up to the maximum authorised total cobalt in feed is safe for the target animals. Cobalt is predominantly excreted via the faecal route. Absorbed cobalt follows aqueous excretion routes. About 43 % of body cobalt is stored in muscle; however, kidney and liver are the edible tissues containing the highest cobalt concentrations and are most susceptible to reflect dietary cobalt concentrations. In animals with the capacity to synthesise cobalamin, cobalt is also deposited in tissues as vitamin B12. Cobalt(II cations are genotoxic under in vitro and in vivo conditions. Cobalt(II carbonate has carcinogen, mutagen and reproduction toxicant (CMR properties. No data are available on the potential carcinogenicity of cobalt(II following oral exposure. However, oral exposure may potentially entail adverse threshold-related effects in humans. The estimated population intake of cobalt most likely includes the contribution of foodstuffs from animals fed cobalt-supplemented feedingstuffs. An increase in cobalt exposure by the use of cobalt-containing feed additives is therefore not expected. Considering the population exposure to cobalt, about 4–10 times lower than the health-based guidance value, no safety concern for the consumer is expected for threshold effects of oral cobalt. Cobalt(II carbonate is a skin and eye irritant, and a dermal and respiratory sensitiser. Its dust is a hazard to persons handling the substance. Exposure by inhalation must be avoided. The use of cobalt from any source at the authorised maximum content in feed does not provide a risk to the environment. The coated granulated cobalt(II carbonate hydroxide (2:3 monohydrate is available for cobalamin synthesis in

  15. Crystal structure of zwitterionic 3-(2-hy-droxy-2-phospho-nato-2-phosphono-eth-yl)imidazo[1,2-a]pyridin-1-ium monohydrate (minodronic acid monohydrate): a redetermination.

    Science.gov (United States)

    Airoldi, Annalisa; Bettoni, Piergiorgio; Donnola, Monica; Calestani, Gianluca; Rizzoli, Corrado

    2015-01-01

    In a previous study, the X-ray structure of the title compound, C9H12N2O7P2·H2O, was reported [Takeuchi et al., (1998 ▶). Chem. Pharm. Bull. 46, 1703-1709], but neither atomic coordinates nor details of the geometry were published. The structure has been redetermined with high precision as its detailed knowledge is essential to elucidate the presumed polymorphism of minodronic acid monohydrate at room temperature. The mol-ecule crystallizes in a zwitterionic form with cationic imidazolium[1,2a]pyridine and anionic phospho-nate groups. The dihedral angle formed by the planes of the pyridine and imidazole rings is 3.55 (9)°. A short intra-molecular C-H⋯O contact is present. In the crystal, mol-ecules are linked by O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds and π-π inter-actions [centroid-to-centroid distance = 3.5822 (11) Å], forming a three-dimensional structure.

  16. Thermal, Structural and Morphological Characterisation of Freeze-dried Copper(II Acetate Monohydrate and its Solid Decomposition Products

    Directory of Open Access Journals (Sweden)

    Bellini J.V.

    2002-01-01

    Full Text Available In the present study the thermal decomposition of a freeze-dried copper(II acetate monohydrate powder, (CH3COO2Cu.H2O, (FDCuAcH2O, was analysed by a combination of high-temperature X-ray diffractometry; differential scanning calorimetry and thermogravimetry, up to 700 degreesC. The structure and morphology of the calcined freeze-dried powders were analysed by scanning electron microscopy and X-ray diffractometry. The results showed that FDAcCuH2O decomposes during heating in two stages: I (25-225 degreesC FDCuAcH2O dehydrates giving rise to copper(II acetate, (CH3COO2Cu, (AcCu, and II (225-525 degreesC AcCu decomposes to CuO through complex oxidation reactions of Cu and Cu2O, simultaneously. SEM showed that FDCuAcH2O powder has a scale-like morphology, which is created in the freezing stage and retained after freeze-drying. After calcination at 125 and 225 degreesC, clusters of elongated tubes (or filaments compose the resulting powder (AcCu. Subsequent calcination at temperatures above 325 degreesC resulted in hard clusters of spheroid-like CuO particles.

  17. Proteomic Analysis after Sequential Extraction of Matrix Proteins in Urinary Stones Composed of Calcium Oxalate Monohydrate and Calcium Oxalate Dihydrate.

    Science.gov (United States)

    Kaneko, Kiyoko; Nishii, Shin-ichiro; Izumi, Yoko; Yasuda, Makoto; Yamanobe, Tomoyo; Fukuuchi, Tomoko; Yamaoka, Noriko; Horie, Shigeo

    2015-01-01

    In this study, we performed proteomic analysis following sequential protein extraction on calcium oxalate monohydrate (COM) and calcium oxalate dihydrate (COD) urinary stones to determine the specific matrix proteins according to the crystal components of the stones. After X-ray and IR analysis of 13 urinary stones, matrix proteins were sequentially extracted with KCl, formic acid, guanidine-HCl, and EDTA, before SDS-electrophoresis followed by liquid chromatography-mass spectrometry/mass spectrometry (LC-MS/MS). The electrophoretic patterns of the extracted proteins differed from that of COM and COD stones. LC-MS/MS identified 65 proteins, of which many were cellular plasma proteins, and were frequently detected regardless of the crystal components. However, 6 proteins (protein Z, protein S, prothrombin, osteopontin, fatty acid binding protein 5, and ubiquitin) were detected in the final EDTA fractions of COM stones. These proteins are involved in the coagulation process or osteometabolism, and thus the roles they play are of particular interest.

  18. Growth and characterization of Bis(L-threonine) copper (II) monohydrate single crystals: A semiorganic second order nonlinear optical material

    Science.gov (United States)

    Subhashini, R.; Sathya, D.; Sivashankar, V.; Latha Mageshwari, P. S.; Arjunan, S.

    2016-12-01

    Highly transparent solitary nonlinear semiorganic optical material Bis(L-threonine) copper (II) monohydrate [BLTCM], was synthesized by a conventional slow evaporation solution growth technique. The grown crystals were subjected to structural, optical, electrical, thermal, mechanical, SHG and Laser damage threshold studies. Single crystal XRD shows that the material crystallizes in monoclinic system with noncentrosymmetric space group P21. FT-IR and FT-RAMAN analyses confirm the various functional groups present in the grown crystal. The transparency range of BLTCM was determined by UV-vis-NIR studies and various optical constants such as extinction coefficient (K), refractive index, optical conductivity and electric susceptibility with real and imaginary parts of dielectric constant were calculated using the transmittance data which have applications in optoelectronic devices. Dielectric studies of the crystal were carried out at different frequencies and temperatures to analyze the electrical properties. TGA and DSC analyses were performed to study the thermal behaviour of the sample. The hardness stability of the grown specimen was investigated by Vickers microhardness test. The output intensity of second harmonic generation was confirmed using the Kurtz and Perry powder method. The laser induced surface damage threshold of the crystal was measured using Nd:YAG laser.

  19. Large-Scale Multifunctional Electrochromic-Energy Storage Device Based on Tungsten Trioxide Monohydrate Nanosheets and Prussian White.

    Science.gov (United States)

    Bi, Zhijie; Li, Xiaomin; Chen, Yongbo; He, Xiaoli; Xu, Xiaoke; Gao, Xiangdong

    2017-09-06

    A high-performance electrochromic-energy storage device (EESD) is developed, which successfully realizes the multifunctional combination of electrochromism and energy storage by constructing tungsten trioxide monohydrate (WO3·H2O) nanosheets and Prussian white (PW) film as asymmetric electrodes. The EESD presents excellent electrochromic properties of broad optical modulation (61.7%), ultrafast response speed (1.84/1.95 s), and great coloration efficiency (139.4 cm(2) C(-1)). In particular, remarkable cyclic stability (sustaining 82.5% of its initial optical modulation after 2500 cycles as an electrochromic device, almost fully maintaining its capacitance after 1000 cycles as an energy storage device) is achieved. The EESD is also able to visually detect the energy storage level via reversible and fast color changes. Moreover, the EESD can be combined with commercial solar cells to constitute an intelligent operating system in the architectures, which would realize the adjustment of indoor sunlight and the improvement of physical comfort totally by the rational utilization of solar energy without additional electricity. Besides, a scaled-up EESD (10 × 11 cm(2)) is further fabricated as a prototype. Such promising EESD shows huge potential in practically serving as electrochromic smart windows and energy storage devices.

  20. Time-dependent subcellular structure injuries induced by nano-/micron-sized calcium oxalate monohydrate and dihydrate crystals.

    Science.gov (United States)

    Sun, Xin-Yuan; Yu, Kai; Ouyang, Jian-Ming

    2017-10-01

    Comparative studies were conducted to investigate the time effect of cell injury induced by nano-sized (50nm) and micron-sized (10μm) calcium oxalate monohydrate (COM) and dihydrate (COD) crystals in African green monkey renal epithelial (Vero) cells. The effects of nano-/micron-sized COM and COD exposure on Vero cells were investigated by detecting the cell viability, cell morphology, LDH release, reactive oxygen species, mitochondrial membrane potential, cell cycle, and cell apoptosis, as well as the intracellular and extracellular crystal distribution. Nano-/micron-sized COM and COD exposure lead to subcellular organelle injury in varying degrees, but the injury sequence of various organelles differed. The time sequence of organelle injury presenting significant variation was described as follows: cell membrane injury (1h)crystals lead organelle injury faster than micron-sized crystals, and COM crystals showed more obvious time-dependent effects than the same-sized COD crystals. This study may provide insights into the damage to renal epithelial cells induced by urinary crystals and the formation mechanism of kidney stones. Copyright © 2017 Elsevier B.V. All rights reserved.

  1. Growth, spectral, optical, thermal, crystallization perfection and nonlinear optical studies of novel nonlinear optical crystal—Urea thiosemicarbazone monohydrate

    Science.gov (United States)

    Hanumantharao, Redrothu; Kalainathan, S.; Bhagavannarayana, G.

    2012-06-01

    Single crystals of organic nonlinear material urea thiosemicarbazone monohydrate (UTM) have been grown by slow evaporation method. The grown crystals were characterized by single crystal X-ray diffraction analysis reveals that sample crystallized in triclinic system with noncentrosymmetric space group P1. Powder XRD pattern confirmed that grown crystal posses highly crystalline nature. FTIR spectrum was recorded to identify the presence of functional groups and molecular structure was confirmed by 1H NMR spectrum. Material confirmation of title compound has been performed by using mass spectroscopic analysis. Elemental composition of grown crystal was confirmed by energy-dispersive spectrometry (EDS). To study the crystalline perfection of the grown crystals, high-resolution X-ray diffraction (HR-XRD) study was carried out. Thermogravimetric and differential thermal analyses were employed to understand the thermal and physio-chemical stability of the synthesized compound. UV-Vis-NIR spectrum revealed the transmission properties of the crystal specimen. Relative SHG efficiency is measured by Kurtz and Perry method and found to about 0.89 times that of standard potassium dihydrogen phosphate (KDP) crystals.

  2. Novel bioactive composite bone cements based on the beta-tricalcium phosphate-monocalcium phosphate monohydrate composite cement system.

    Science.gov (United States)

    Huan, Zhiguang; Chang, Jiang

    2009-05-01

    Bioactive composite bone cements were obtained by incorporation of tricalcium silicate (Ca3SiO5, C3S) into a brushite bone cement composed of beta-tricalcium phosphate [beta-Ca3(PO4)2, beta-TCP] and monocalcium phosphate monohydrate [Ca(H2PO4)2.H2O, MCPM], and the properties of the new cements were studied and compared with pure brushite cement. The results indicated that the injectability, setting time and short- and long-term mechanical strength of the material are higher than those of pure brushite cement, and the compressive strength of the TCP/MCPM/C3S composite paste increased with increasing aging time. Moreover, the TCP/MCPM/C3S specimens showed significantly improved in vitro bioactivity in simulated body fluid and similar degradability in phosphate-buffered saline as compared with brushite cement. Additionally, the reacted TCP/MCPM/C3S paste possesses the ability to stimulate osteoblast proliferation and promote osteoblastic differentiation of the bone marrow stromal cells. The results indicated that the TCP/MCPM/C3S cements may be used as a bioactive material for bone regeneration, and might have significant clinical advantage over the traditional beta-TCP/MCPM brushite cement.

  3. Quantification of residual crystallinity in ball milled commercially sourced lactose monohydrate by thermo-analytical techniques and terahertz spectroscopy.

    Science.gov (United States)

    Smith, Geoff; Hussain, Amjad; Bukhari, Nadeem Irfan; Ermolina, Irina

    2015-05-01

    The quantification of crystallinity is necessary in order to be able to control the milling process. The use of thermal analysis for this assessment presents certain challenges, particularly in the case of crystal hydrates. In this study, the residual crystallinity on ball milling of lactose monohydrate (LMH), for periods up to 90min, was evaluated by thermo-analytical techniques (TGA, DSC) and terahertz spectroscopy (THz). In general, the results from one of the DSC analysis and the THz measurements agree showing a monotonous decrease in relative residual crystallinity with milling time (∼80% reduction after 60min milling) and a slight increase at the 90min time point. However, the estimates from TGA and two other methods of analyzing DSC curve do not agree with the former techniques and show variability with significantly higher estimates for crystallinity. It was concluded that, the thermal techniques require more complex treatment of the data in the evaluation of changes in crystallinity of a milled material (in particular to account for the de-vitrification and mutarotation of the material that inevitably occurs during the measurement cycle) while the analysis of THz data is more straightforward, with the measurement having no impact on the native state of the material. Copyright © 2015 Elsevier B.V. All rights reserved.

  4. Herbal extracts of Tribulus terrestris and Bergenia ligulata inhibit growth of calcium oxalate monohydrate crystals in vitro

    Science.gov (United States)

    Joshi, V. S.; Parekh, B. B.; Joshi, M. J.; Vaidya, A. B.

    2005-02-01

    A large number of people in this world are suffering from urinary stone problem. Calcium oxalate monohydrate (COM) and calcium oxalate dihydrate (COD) containing stones (calculi) are commonly found. In the present study, COM crystals were grown by a double diffusion gel growth technique using U-tubes. The gel was prepared from hydrated sodium metasilicate solution. The gel framework acts like a three-dimensional crucible in which the crystal nuclei are delicately held in the position of their formation, and nutrients are supplied for the growth. This technique can be utilized as a simplified screening static model to study the growth, inhibition and dissolution of urinary stones in vitro. The action of putative litholytic medicinal plants, Tribulus terrestris Linn. ( T.t) and Bergenia ligulata Linn. ( B.l.), has been studied in the growth of COM crystals. Tribulus terrestris and Bergenia ligulata are commonly used as herbal medicines for urinary calculi in India. To verify the inhibitive effect, aqueous extracts of Tribulus terrestris and Bergenia ligulata were added along with the supernatant solutions. The growth was measured and compared, with and without the aqueous extracts. Inhibition of COM crystal growth was observed in the herbal extracts. Maximum inhibition was observed in Bergenia ligulata followed by Tribulus terrestris. The results are discussed.

  5. Crystal structure of cis-2-(2-carb-oxy-cyclo-prop-yl)glycine (CCG-III) monohydrate.

    Science.gov (United States)

    Lindeman, Sergey; Wallock, Nathaniel J; Donaldson, William A

    2015-07-01

    The title compound, C6H9NO4·H2O [systematic name: (αR,1R,2S)-rel-α-amino-2-carb-oxy-cyclo-propane-acetic acid monohydrate], crystallizes with two organic mol-ecules and two water mol-ecules in the asymmetric unit. The space group is P21 and the organic mol-ecules are enanti-omers, thus this is an example of a 'false conglomerate' with two mol-ecules of opposite handedness in the asymmetric unit (r.m.s. overlay fit = 0.056 Å for one mol-ecule and its inverted partner). Each mol-ecule exists as a zwitterion, with proton transfer from the amino acid carb-oxy-lic acid group to the amine group. In the crystal, the components are linked by N-H⋯O and O-H⋯O hydrogen bonds, generating (100) sheets. Conformationally restricted glutamate analogs are of inter-est due to their selective activation of different glutamate receptors, and the naturally occurring (+)-CCG-III is an inhibitor of glutamate uptake and the key geometrical parameters are discussed.

  6. Formation of mutagenic heterocyclic aromatic amines in fried pork from Duroc and Landrace pigs upon feed supplementation with creatine monohydrate.

    Science.gov (United States)

    Pfau, Wolfgang; Rosenvold, Katja; Young, Jette F

    2006-12-01

    Heterocyclic aromatic amines (HAA) have been shown to induce tumours at various organ sites in experimental animal studies and high levels of dietary intake of HAA have been associated with increased cancer risk in humans. These HAA are formed in meat upon heating from precursors such as amino acids, reducing sugars and creatine or creatinine. Groups of ten Duroc and ten Landrace pigs received feed supplemented with creatine monohydrate (CMH) for five days prior to slaughter at dose levels of 12.5, 25 and 50 g per animal per day. Ten control animals of each breed received the non-supplemented feed. Meat from Duroc pigs had been shown to respond to CMH supplementation with regard to waterholding capacity, juiciness, post slaughter pH and colour parameters, meat from Landrace pigs was unaffected. Indeed, while creatine phosphate levels in meat from Duroc pigs increased in a dose-dependent manner with CMH supplementation, no effect was observed in meat from Landrace pigs. Meat slices from longissimus dorsi were fried and considerable mutagenic activity was detected in meat extracts in Salmonella typhimurium YG1019 in the presence of rat-liver homogenate. However, no effect of breed or CMH supplementation was observed in fried pork on the formation of HAA determined as mutagenic activity. It may be concluded that feed supplementation with CMH at levels up to 50 g per day for five days prior to slaughter does not increase the level of heterocyclic aromatic amines detected as mutagenic activity formed upon frying of pork.

  7. Growth, spectral, optical, thermal, and mechanical behaviour of an organic single crystal: Quinolinium 2-carboxy 6-nitrophthalate monohydrate

    Science.gov (United States)

    Mohana, J.; Ahila, G.; Bharathi, M. Divya; Anbalagan, G.

    2016-09-01

    Organic single crystals of quinolinium 2-carboxy 6-nitrophthalate monohydrate (QN) were grown by slow evaporation solution growth technique using ethanol and water as a mixed solvent. X-ray powder diffraction analysis revealed that the crystal belongs to the monoclinic crystal system with space group of P21/c. The functional groups present in the crystallized material confirmed its molecular structure. The optical transparency range and the lower cutoff wavelength were identified from the UV-vis spectrum. The optical constants were determined by UV-visible transmission spectrum at normal incidence, measured over the 200-700 nm spectral range. The dispersion of the refractive index was discussed in terms of the single-oscillator Wemple and DiDomenico model. The calculated HOMO and LUMO energies show that the charge transfer occur within the molecule. Electronic excitation properties were discussed within the framework of two level model on the basis of an orbital analysis. The nonlinear optical absorption coefficient (β) and nonlinear refraction (n2) of QN was measured by Z-scan technique and reported here. Thermal stability of QN was determined using TGA/DSC curves. Vicker's microhardness studies were carried out on the (1 1 ̅0) plane to understand the mechanical properties of the grown crystal. The microhardness measurements showed a Vickers hardness value as 18.4 kg/mm2 which is comparable to well-known organic crystal, urea.

  8. Fabrication of optical element from unidirectional grown imidazole-imidazolium picrate monohydrate (IIP) organic crystals for nonlinear optical applications

    Science.gov (United States)

    Vivek, P.; Murugakoothan, P.

    2014-12-01

    Nonlinear optical bulk single crystal of Imidazole-imidazolium picrate monohydrate (IIP) has been grown by Sankaranarayanan-Ramasamy (SR) method using acetonitrile as solvent. First time we report the bulk growth of IIP crystal by SR method. The transparent IIP single crystal of maximum diameter 21 mm and length 46 mm was obtained by employing SR method. The grown crystal was subjected to high resolution X-ray diffraction, UV-vis-NIR transmittance, refractive index, hardness, dielectric and laser damage threshold studies. The crystalline perfection of the grown crystal was analyzed using HRXRD. Cut off wavelength and optical transmission window of the crystal was assessed by UV-vis-NIR and the refractive index of the crystal was found. The mechanical property of the crystal was estimated by Vicker's hardness test. The dielectric property of the crystal was measured as a function of frequency. The laser damage threshold value was determined. The particle size dependent second harmonic generation efficiency for IIP was evaluated with standard reference material potassium dihydrogen phosphate (KDP) by Kurtz-Perry powder method using Nd:YAG laser, which established the existence of phase matching. The second harmonic generation (SHG) of IIP crystal was investigated by the SHG Maker fringes technique. The mechanism of growth is revealed by carrying out chemical etching using acetonitrile as etchant.

  9. High-throughput platform for design and screening of peptides as inhibitors of calcium oxalate monohydrate crystallization

    Science.gov (United States)

    Farmanesh, Sahar; Chung, Jihae; Chandra, Divya; Sosa, Ricardo D.; Karande, Pankaj; Rimer, Jeffrey D.

    2013-06-01

    Crystal growth modifiers present a versatile tool for controlling crystal shape and size. Our work described here focuses on the design and screening of short peptides as inhibitors of calcium oxalate monohydrate (COM) crystals using high-throughput approaches. We designed a small library of 13 peptides containing Ala and Asp amino acids arranged in varying sequences that mimic ubiquitous motifs in natural calcium-binding proteins. Peptides were screened using a quick assay to measure their efficacy for inhibiting COM crystallization. Our results show that subtle variations in the placement of Ala and Asp residues in the peptide sequence can have a profound effect on their inhibition potential. We were able to discover peptide sequences that inhibit COM crystallization more effectively than some of the well-known COM inhibitors, such as citrate. Our results also demonstrate that peptides can be engineered to bind to specific faces of COM crystals. Peptide sequences identified in this work are promising candidates for further development as therapies for biomineral-related diseases, such as kidney stone disease. Collectively, our work establishes new paradigms for the design, synthesis, and screening of peptides for controlling crystal habit with the potential to impact a variety of fields, including drug discovery, advanced materials, catalysis and separations.

  10. L-Carnitine Protects Renal Tubular Cells Against Calcium Oxalate Monohydrate Crystals Adhesion Through Preventing Cells From Dedifferentiation

    Directory of Open Access Journals (Sweden)

    Shujue Li

    2016-08-01

    Full Text Available Background/Aims: The interactions between calcium oxalate monohydrate (COM crystals and renal tubular epithelial cells are important for renal stone formation but still unclear. This study aimed to investigate changes of epithelial cell phenotype after COM attachment and whether L-carnitine could protect cells against subsequent COM crystals adhesion. Methods: Cultured MDCK cells were employed and E-cadherin and Vimentin were used as markers to estimate the differentiate state. AlexaFluor-488-tagged COM crystals were used in crystals adhesion experiment to distinguish from the previous COM attachment, and adhesive crystals were counted under fluorescence microscope, which were also dissolved and the calcium concentration was assessed by flame atomic absorption spectrophotometry. Results: Dedifferentiated MDCK cells induced by transforming growth factor β1 (TGF-β1 shown higher affinity to COM crystals. After exposure to COM for 48 hours, cell dedifferentiation were observed and more subsequent COM crystals could bind onto, mediated by Akt/GSK-3β/Snail signaling. L-carnitine attenuated this signaling, resulted in inhibition of cell dedifferentiation and reduction of subsequent COM crystals adhesion. Conclusions: COM attachment promotes subsequent COM crystals adhesion, by inducing cell dedifferentiation via Akt/GSK-3β/Snail signaling. L-carnitine partially abolishes cell dedifferentiation and resists COM crystals adhesion. L-carnitine, may be used as a potential therapeutic strategy against recurrence of urolithiasis.

  11. Validation of high performance liquid chromatographic and spectrophotometric methods for the determination of the antiparkinson agent pramipexole dihydrochloride monohydrate in pharmaceutical products

    Directory of Open Access Journals (Sweden)

    Serpil Sevim

    2015-12-01

    Full Text Available abstract The antiparkinson agent pramipexole dihydrochloride monohydrate was quantified in pharmaceutical products by high performance liquid chromatography (HPLC and derivative spectrophotometry. The first method was based on HPLC using tamsulosin HCl as an internal standard. In this method, chromatographic separation was achieved using a LiChrospher 60 RP column at 25°C, with a flow rate of 1.0 mL/min at 263 nm. The eluent comprised 0.01 mol/L ammonium acetate (pH 4.4 and acetonitrile (35:65 by volume. The linearity range was found to be 10.0-30.0 µg/mL with a mean recovery of 100.5 ± 1.10. The limit of detection (8 ng/mL and limit of quantification (50 ng/mL were calculated. In the second method, the first derivative spectrophotometric technique for the determination of pramipexole dihydrochloride monohydrate was performed by measuring the amplitude at 249 and 280 nm. In the first derivative technique, the absorbance and concentration plot was rectilinear over the 5.0-35.0 µg/mL range with a lower detection limit of 1.5 ng/mL and quantification limit of 4.5 ng/mL. The typical excipients included in the pharmaceutical product do not interfere with the selectivity of either method. The developed methods were validated for robustness, selectivity, specificity, linearity, precision, and accuracy as per the ICH and FDA guidelines (ICH Q2B, 1996; FDA,2000. In conclusion, the developed methods were successful in determining the quantity of the antiparkinson agent pramipexole dihydrochloride monohydrate in pharmaceutical products. The RSD values for the pharmaceutical product used in this study were found to be 0.97% for the HPLC method and 0.00% for the first derivative spectrophotometric method.

  12. Antifeedant, larvicidal and growth inhibitory effects of ononitol monohydrate isolated from Cassia tora L. against Helicoverpa armigera (Hub.) and Spodoptera litura (Fab.) (Lepidoptera: Noctuidae).

    Science.gov (United States)

    Baskar, Kathirvelu; Ignacimuthu, Savarimuthu

    2012-07-01

    Ononitol monohydrate isolated from the ethyl acetate extract of Cassia tora L. using column chromatography was evaluated for its antifeedant, larvicidal and growth inhibitory activities against Helicoverpa armigera and Spodoptera litura at different concentrations of 125, 250, 500 and 1000 ppm. Leaf disc no-choice method was used for the bioassay. The compound showed significant antifeedant, larvicidal and pupicidal activities against H. armigera and S. litura. The compound also prolonged the larval-pupal duration of the insect at all the tested concentrations. The activities were concentration dependent for both the insects. Ononitol could be used as an agent to prepare botanical new pesticidal formulations.

  13. Effect of pH on the morphology, mechanical and optical properties of L-arginine monohydrobromide monohydrate (LAHBr) single crystals

    Indian Academy of Sciences (India)

    K Sangeetha; R Ramesh Babu; K Ramamurthi

    2015-09-01

    L-arginine monohydrobromide monohydrate (LAHBr) single crystals were grown from two molar mixtures of L-arginine and HBr acid in 1 : 2 and 1 : 3 ratios. The solution pH of the above molar ratios was measured to be 7.2 and 1.8, respectively. This drastic change in pH has modified the morphology of LAHBr single crystal and influenced the mechanical stability, optical transparency, refractive index, birefringence and laser damage threshold. The decrease in pH from 7.2 to 1.8 has enhanced the optical transparency and laser damage threshold of LAHBr crystal.

  14. Crystal structure of (E-N-{2-[2-(2-chlorobenzylidenehydrazin-1-yl]-2-oxoethyl}-4-methylbenzamide monohydrate

    Directory of Open Access Journals (Sweden)

    H. Purandara

    2015-07-01

    Full Text Available The title compound, C17H16ClN3O2·H2O, an acylhydrazone derivative, contains a glycine moiety and two substituted benzene rings on either end of the chain. It crystallized as a monohydrate. The molecules adopt an E conformation with respect to the C=N double bond, as indicated by the N—N=C—C torsion angle of 179.38 (14°. The molecule is twisted in such a way that the almost planar Car—C(=O—N(H—C(H2 and C(H2—C(=ON(H—N=C—Car [r.m.s deviations = 0.009 and 0.025 Å, respectively] segments are inclined to on another by 77.36 (8°, while the benzene rings are normal to one another, making a dihedral angle of 89.69 (9°. In the crystal, the water molecule links three molecules through two O—H...O and one N—H...O hydrogen bonds. The molecules are linked via pairs of N—H...O hydrogen bonds, forming inversion dimers with an R22(14 ring motif. The dimers are linked by O—H...O hydrogen bonds, involving two molecules of water, forming chains along [100], enclosing R22(14 and R22(18 ring motifs. The chains are linked through C—H...O interactions, forming sheets parallel to (010. Within the sheets, there are C—H...π and parallel slipped π–π stacking interactions present [inter-centroid distance = 3.6458 (12 Å].

  15. The antitumour drug 7-ethyl-10-hydroxycamptothecin monohydrate and its solid-state hydrolysis mechanism on heating.

    Science.gov (United States)

    Ali, Md Ashraf; Noguchi, Shuji; Watanabe, Miteki; Iwao, Yasunori; Itai, Shigeru

    2016-10-01

    7-Ethyl-10-hydroxycamptothecin [systematic name: (4S)-4,11-diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, SN-38] is an antitumour drug which exerts activity through the inhibition of topoisomerase I. The crystal structure of SN-38 as the monohydrate, C22H20N2O5·H2O, reveals that it is a monoclinic crystal, with one SN-38 molecule and one water molecule in the asymmetric unit. When the crystal is heated to 473 K, approximately 30% of SN-38 is hydrolyzed at its lactone ring, resulting in the formation of the inactive carboxylate form. The molecular arrangement around the water molecule and the lactone ring of SN-38 in the crystal structure suggests that SN-38 is hydrolyzed by the water molecule at (x, y, z) nucleophilically attacking the carbonyl C atom of the lactone ring at (x - 1, y, z - 1). Hydrogen bonding around the water molecules and the lactone ring appears to promote this hydrolysis reaction: two carbonyl O atoms, which are hydrogen bonded as hydrogen-bond acceptors to the water molecule at (x, y, z), might enhance the nucleophilicity of this water molecule, while the water molecule at (-x, y + 1/2, -z), which is hydrogen bonded as a hydrogen-bond donor to the carbonyl O atom at (x - 1, y, z - 1), might enhance the electrophilicity of the carbonyl C atom.

  16. Effects of creatine monohydrate supplementation and exercise on depression-like behaviors and raphe 5-HT neurons in mice

    Science.gov (United States)

    Ahn, Nari; Leem, Yea Hyun; Kato, Morimasa; Chang, Hyukki

    2016-01-01

    [Purpose] The effects of creatine and exercise on chronic stress-induced depression are unclear. In the present study, we identified the effects of 4-week supplementation of creatine monohydrate and/or exercise on antidepressant behavior and raphe 5-HT expression in a chronic mild stress-induced depressed mouse model. [Methods] Seven-week-old male C57BL/6 mice (n=48) were divided randomly into 5 groups: (1) non-stress control (CON, n=10), (2) stress control (ST-CON, n=10), (3) stress and creatine intake (ST-Cr, n=10), (4) stress and exercise (ST-Ex, n=9), and (5) combined stress, exercise, and creatine intake (ST-Cr+Ex, n=9). After five weeks’ treatment, we investigated using both anti-behavior tests (the Tail Suspension Test (TST) and the Forced Swimming Test (FST)), and 5-HT expression in the raphe nuclei (the dorsal raphe (DR) and median raphe (MnR)). [Results] Stress for 4 weeks significantly increased depressive behaviors in the mice. Treatment with creatine supplementation combined with exercise significantly decreased depressive behaviors as compared with the CON-ST group in both the TST and FST tests. With stress, 5-HT expression in the raphe nuclei decreased significantly. With combined creatine and exercise, 5-HT positive cells increased significantly and had a synergic effect on both DR and MnR. [Conclusion] The present study found that even a single treatment of creatine or exercise has partial effects as an antidepressant in mice with chronic mild stress-induced depression. Furthermore, combined creatine and exercise has synergic effects and is a more effective prescription than a single treatment.

  17. Exhaled Interleukine-6 and 8-isoprostane in chronic obstructive pulmonary disease: effect of carbocysteine lysine salt monohydrate (SCMC-Lys).

    Science.gov (United States)

    Carpagnano, Giovanna E; Resta, O; Foschino-Barbaro, Maria P; Spanevello, Antonio; Stefano, Antonio; Di Gioia, Giuseppe; Serviddio, Gaetano; Gramiccioni, Enzo

    2004-11-28

    Chronic obstructive pulmonary disease (COPD) is characterized by an airways inflammation and by an enhanced generation of reactive oxygen species. The aim of our study was to assess the inflammation and the oxidative stress in airways of COPD patients with acute exacerbation of disease and in stability. Furthermore, we investigated the anti-inflammatory and antioxidant effects of 6 months treatment with carbocysteine lysine salt monohydrate (SCMC-Lys) in COPD. We studied 30 mild acute COPD, 10 mild stable COPD and 15 healthy subjects. 8-isoprostane and Interleukine-6 were measured in their breath condensate through immunoassay. Significantly higher concentrations of exhaled 8-isoprostane and Interleukine-6 were found in acute COPD patients compared to stable COPD and healthy controls (21.8+/-5.1 vs. 13.2+/-2.0 vs. 4.7+/-1.8 pg/ml and 7.4+/-0.9 vs. 5.8+/-0.2 vs. 2.7+/-0.6 pg/ml, p<0.0001). COPD patients treated with SCMC-Lys showed a marked reduction of exhaled 8-isoprostane and Interleukine-6 (8.9+/-1.5 and 4.6+/-0.8 pg/ml, p<0.0001). These findings suggest that there is an increase of 8-isoprostane and Interleukine-6 concentrations in the breath condensate of COPD patients compared to healthy controls especially during acute exacerbations of the disease. Moreover, we showed an anti-inflammatory and antioxidant effect of short-term administration of SCMC-Lys in COPD, suggesting the importance of a further placebo-controlled study that should evaluate the effects of this drug.

  18. Dry powder aerosols generated by standardized entrainment tubes from drug blends with lactose monohydrate: 1. Albuterol sulfate and disodium cromoglycate.

    Science.gov (United States)

    Xu, Zhen; Mansour, Heidi M; Mulder, Tako; McLean, Richard; Langridge, John; Hickey, Anthony J

    2010-08-01

    The major objective of this study was: discriminatory assessment of dry powder aerosol performance using standardized entrainment tubes (SETs) and lactose-based formulations with two model drugs. Drug/lactose interactive physical mixtures (2%w/w) were prepared. Their properties were measured: solid-state characterization of phase behavior and molecular interactions by differential scanning calorimetry and X-ray powder diffraction; particle morphology and size by scanning electron microscopy and laser diffraction; aerosol generation by SETs and characterization by twin-stage liquid impinger and Andersen cascade impactor operated at 60 L/min. The fine particle fraction (FPF) was correlated with SET shear stress (tau(s)), using a novel powder aerosol deaggregation equation (PADE). Drug particles were <5 microm in volume diameter with narrow unimodal distribution (Span <1). The lowest shear SET (tau(s) = 0.624 N/m(2)) gave a higher emitted dose (ED approximately 84-93%) and lower FPF (FPF(6.4) approximately 7-25%). In contrast, the highest shear SET (tau(s) = 13.143 N/m(2)) gave a lower ED (ED approximately 75-89%) and higher FPF (FPF(6.4) approximately 15-46%). The performance of disodium cromoglycate was superior to albuterol sulfate at given tau(s), as was milled with respect to sieved lactose monohydrate. Excellent correlation was observed (R(2) approximately 0.9804-0.9998) when pulmonary drug particle release from the surface of lactose carriers was interpreted by PADE linear regression for dry powder formulation evaluation and performance prediction.

  19. Effect of Creatine Monohydrate Supplementation on Various Hematological and Serum Biochemical Parameters of Male Albino Mice following Neonatal Hypoxia-Ischemia Encephalopathy

    Directory of Open Access Journals (Sweden)

    Shahid Iqbal

    2013-01-01

    Full Text Available Background. Present study was designed to report the effect of 2% creatine monohydrate supplementation for 8, 12 and 15 weeks on hematology and serum biochemical profile of male albino mouse following hypoxic ischemic insult on postnatal day 10. Methods. 66 Blood samples (2% creatine monohydrate supplemented (N=34 and unsupplemented (N=32 were analyzed for various hematological (blood glucose, packed cell volume, total WBC count, total RBC count and serum biochemical parameters (cholesterol, AST, ALT, HDL, LDL, total protein, triglycerides. Results. ALT had higher concentrations in mice feeding on normal diet for 8 (P>0.01 and 12 weeks (P>0.01 following asphyxia and in 12 weeks treatment without asphyxia (P=0.006 when compared with the creatine supplemented mice. LDL (P=0.011 and cholesterol (P>0.01 had higher concentrations in mice on normal diet for 12 weeks following hypoxia ischemia. Cholesterol (P>0.01 in 12 and glucose (P=0.006 in 15 week treatment group had significantly lower concentrations in creatine supplemented male albino mice when compared with untreated group following hxpoic-ischemic insult. Conclusion. We concluded that creatine supplementation following hypoxic ischemic insult helps in maintain the normal blood chemistry.

  20. Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrate

    Energy Technology Data Exchange (ETDEWEB)

    Silva, Pedro S. Pereira, E-mail: psidonio@pollux.fis.uc.pt [CEMDRX, Physics Department, University of Coimbra, P-3004-516 Coimbra (Portugal); El Ouazzani, Hasnaa; Pranaitis, Mindaugas [Institut des Sciences et Technologies Moléculaires d’Angers, MOLTECH ANJOU, CNRS UMR 6200, Université d’Angers, 2 Bd Lavoisier, 49045 Angers Cedex (France); Silva, Manuela Ramos [CEMDRX, Physics Department, University of Coimbra, P-3004-516 Coimbra (Portugal); Arranja, Cláudia T.; Sobral, Abilio J.F.N. [Department of Chemistry, University of Coimbra, P-3004-516 Coimbra (Portugal); Sahraoui, Bouchta [Institut des Sciences et Technologies Moléculaires d’Angers, MOLTECH ANJOU, CNRS UMR 6200, Université d’Angers, 2 Bd Lavoisier, 49045 Angers Cedex (France); Paixão, José A. [CEMDRX, Physics Department, University of Coimbra, P-3004-516 Coimbra (Portugal)

    2014-01-15

    Highlights: • Synthesis and structure of 6-aminoquinolinium iodide monohydrate is reported. • UV–vis absorption and fluorescence spectra are reported. • SHG and THG signals measured with the Maker fringes technique. • Hyperpolarizabilities calculated with the DFT and MP2 methods. • Behaviour of hybrid functionals corrected with ESP charges. - Abstract: A new semi-organic compound, 6-aminoquinolinium iodide monohydrate (I), has been synthesized and characterized by single crystal X-ray diffraction, UV–vis absorption and fluorescence spectroscopy and nonlinear optical (NLO) measurements. The second- and third-order NLO responses were investigated with the second- and third-harmonic Maker fringes techniques, carried out on thin films at a fundamental wavelength of 1064 nm. From the molecular structure, the molecular hyperpolarizability tensors were determined with density functional theory and second-order Møller–Plesset perturbation method. The second- and third-order susceptibility tensors of the reported crystal were evaluated using the oriented gas model with the Lorenz–Lorentz and the Wortmann–Bishop local-field corrections. The calculations using the Wortmann–Bishop local-field were able to reproduce the correct order of magnitude of the experimental third-order susceptibilities. The value of χ{sup (3)} obtained by summing the effective third-order polarizability calculated for the asymmetric unit surrounded by ESP-derived charges have also the same order of magnitude of the experimental.

  1. Engagement of fatty acids with Toll-like receptor 2 drives interleukin-1beta production via the ASC/caspase 1 pathway in monosodium urate monohydrate crystal-induced gouty arthritis.

    NARCIS (Netherlands)

    Joosten, L.A.B.; Netea, M.G.; Mylona, E.; Koenders, M.I.; Malireddi, R.K.; Oosting, M.; Stienstra, R.; Veerdonk, F.L. van de; Stalenhoef, A.F.H.; Giamarellos-Bourboulis, E.J.; Kanneganti, T.D.; Meer, J.W.M. van der

    2010-01-01

    OBJECTIVE: The concept that intraarticular crystals of uric acid by themselves trigger episodes of painful gouty arthritis is inconsistent with the clinical reality. Patients with large deposits of monosodium urate monohydrate (MSU) crystals (tophi) do not necessarily experience gouty attacks. In fa

  2. Scientific Opinion on the safety and efficacy of iron compounds (E1 as feed additives for all species: Ferrous sulphate monohydrate based on a dossier submitted by Kronos International, Inc.

    Directory of Open Access Journals (Sweden)

    EFSA Panel on Additives and Products or Substances used in Animal Feed (FEEDAP

    2014-03-01

    Full Text Available Ferrous sulphate monohydrate is safe when supplied up to a maximum iron content per kilogram complete feedingstuff of 450 mg for bovines and poultry, 500 mg for ovines, 600 mg for pets, and 750 mg for other species/categories, except horses and fish; for piglets up to one week before weaning a maximum of 250 mg Fe/day is considered safe. Because of insufficient data on horses and fish, as a provisional measure, the current value (750 mg Fe/kg could be maintained. The values for total dietary iron for pigs, ovines, horses, fish and other species/categories (except poultry, bovines and pets are in line with those currently authorised. Iron from ferrous sulphate monohydrate is unlikely to modify the iron concentration in edible tissues and products of animal origin. Consumer exposure in the EU is not associated with a risk of excess iron intake to the general population. Therefore, the FEEDAP Panel does not foresee any concern for consumer safety resulting from the use of ferrous sulphate monohydrate in animal nutrition, provided that the maximum iron content in complete feedingstuffs is respected. Ferrous sulphate monohydrate is irritant and corrosive to the skin, eyes and respiratory tract. The additive contains up to 109 mg Ni/kg. Nickel is a dermal and respiratory sensitiser, and inhalation may cause lung cancer. Thus, handling the additive poses a risk to the user/worker. Considering the high concentration of iron and sulphur in soil and water, the supplementation of feed with the additive is not expected to pose an environmental risk. Ferrous sulphate monohydrate is an effective iron source for all animal species and categories. The FEEDAP Panel recommends that the currently authorised maximum iron content in complete feed be reduced for bovines and poultry from 750 to 450 mg Fe/kg, and for pets from 1250 to 600 mg Fe/kg.

  3. Bulk crystal growth and nonlinear optical characterization of semiorganic single crystal: Cadmium (II) dibromide L - Proline monohydrate

    Energy Technology Data Exchange (ETDEWEB)

    Balakrishnan, T., E-mail: balacrystalgrowth@gmail.com [Crystal Growth Laboratory, PG & Research Department of Physics, Periyar EVR College (Autonomous), Tiruchirappalli, 620 023, Tamil Nadu (India); Sathiskumar, S. [Crystal Growth Laboratory, PG & Research Department of Physics, Periyar EVR College (Autonomous), Tiruchirappalli, 620 023, Tamil Nadu (India); Ramamurthi, K. [Crystal Growth and Thin Film Laboratory, Department of Physics and Nanotechnology, SRM University, Kattankulathur, 603 203, Kancheepuram, Tamil Nadu (India); Thamotharan, S. [Department of Bioinformatics, School of Chemical and Biotechnology, SASTRA University, Thanjavur, 613 401 (India)

    2017-01-15

    Single crystal of a novel metal organic nonlinear optical (NLO) cadmium (II) dibromide L - proline monohydrate (CBLPM) of size 7 × 7 × 5 mm{sup 3} was grown from slow evaporation technique. Single crystal X – ray diffraction analysis reveals that the crystal belongs to orthorhombic system with lattice parameters a = 10.1891 (8) Å, b = 13.4961 (11) Å, c = 7.4491 (5) Å and space group P2{sub 1}2{sub 1}2{sub 1}. The powder X – ray diffraction pattern of CBLPM was recorded and the X – ray diffraction peaks were indexed. The various functional groups of CBLPM were identified by the FT – IR and FT – Raman spectral analyses. The optical transmittance window and lower cut off wavelength of CBLPM were identified from UV – Vis – NIR studies. The mechanical strength of the grown crystal was estimated using Vickers microhardness test. Dielectric constant and dielectric loss measurements were carried out at different temperatures in the frequency range of 50 Hz - 2 MHz. The photoluminescence spectrum was recorded in the wavelength range 200–400 nm and the estimated optical band gap was ∼4.1 eV. Etching studies were carried out for different etching time. Thermal stability of CBLPM was determined using thermogravimetric analysis. Laser induced damage threshold study was carried out for the grown crystal using Nd:YAG laser. Size dependent second harmonic generation efficiency of the grown crystal was determined by Kurtz and Perry powder technique with different particle size using Nd:YAG laser with wavelength 1064 nm. Second harmonic generation efficiency of the powdered CBLPM crystal was ∼2.3 times that of potassium dihydrogen orthophosphate. - Highlights: • CBLPM crystal belongs to orthorhombic crystal system with space group P2{sub 1}2{sub 1}2{sub 1.} • Transmittance of CBLPM is ∼80% in the 650–1100 nm range. • Powder SHG efficiency of CBLPM increases with increase in particle size. • SHG efficiency of 0.57 μm size powdered CBLPM is ∼2

  4. Clinical development of galunisertib (LY2157299 monohydrate, a small molecule inhibitor of transforming growth factor-beta signaling pathway

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    Herbertz S

    2015-08-01

    Full Text Available Stephan Herbertz,1 J Scott Sawyer,2 Anja J Stauber,2 Ivelina Gueorguieva,3 Kyla E Driscoll,4 Shawn T Estrem,2 Ann L Cleverly,3 Durisala Desaiah,2 Susan C Guba,2 Karim A Benhadji,2 Christopher A Slapak,2 Michael M Lahn21Lilly Deutschland GmbH, Bad Homburg, Germany; 2Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, IN, USA; 3Lilly Research Laboratories, Eli Lilly and Company, Windlesham, Surrey, UK; 4Lilly Research Laboratories, Eli Lilly and Company, New York, NY, USA Abstract: Transforming growth factor-beta (TGF-β signaling regulates a wide range of biological processes. TGF-β plays an important role in tumorigenesis and contributes to the hallmarks of cancer, including tumor proliferation, invasion and metastasis, inflammation, angiogenesis, and escape of immune surveillance. There are several pharmacological approaches to block TGF-β signaling, such as monoclonal antibodies, vaccines, antisense oligonucleotides, and small molecule inhibitors. Galunisertib (LY2157299 monohydrate is an oral small molecule inhibitor of the TGF-β receptor I kinase that specifically downregulates the phosphorylation of SMAD2, abrogating activation of the canonical pathway. Furthermore, galunisertib has antitumor activity in tumor-bearing animal models such as breast, colon, lung cancers, and hepatocellular carcinoma. Continuous long-term exposure to galunisertib caused cardiac toxicities in animals requiring adoption of a pharmacokinetic/pharmacodynamic-based dosing strategy to allow further development. The use of such a pharmacokinetic/pharmacodynamic model defined a therapeutic window with an appropriate safety profile that enabled the clinical investigation of galunisertib. These efforts resulted in an intermittent dosing regimen (14 days on/14 days off, on a 28-day cycle of galunisertib for all ongoing trials. Galunisertib is being investigated either as monotherapy or in combination with standard antitumor regimens (including nivolumab

  5. Comparing the interaction of cyclophosphamide monohydrate to human serum albumin as opposed to holo-transferrin by spectroscopic and molecular modeling methods: evidence for allocating the binding site.

    Science.gov (United States)

    Tousi, Shirin Hamed-Akbari; Saberi, Mohammad Reza; Chamani, Jamshidkhan

    2010-12-01

    The interaction between cyclophosphamide monohydrate with human serum albumin (HSA) and human serum transferrin (hTf) was studied with UV absorption, fluorescence and circular dichroism (CD) spectroscopies as well as molecular modeling. Based on the fluorescence quenching results, it was determined that HSA and hTf had two classes of apparent binding constants and binding sites at physiological conditions. The K(SV1), K(SV2), n(1) and n(2) values for HSA were found to be 8.6 x 10(8) Lmol(-1), 6.34 x 10(8) Lmol(-1), 0.7 and 0.8, respectively, and the corresponding results for hTf were 6.08 x 10(7) Lmol(-1), 4.65 x 10(7) Lmol(-1), 1.3 and 2.6, respectively. However, the binding affinity of cyclophosphamide monohydrate to HSA was more significant than to hTf. Circular dichroism results demonstrated that the binding of cyclophosphamide to HSA and hTf induced secondary changes in the structure and that the a-helix content became altered into b-sheet, turn and random coil forms. The participation of tyrosyl and tryptophan residues of proteins was also estimated in the drug-HSA and hTf complexes by synchronous fluorescence. The micro-environment of the HSA and hTf fluorophores was transferred to hydrophobic and hydrophilic conditions, respectively. The distance r between donor and acceptor was obtained by the Forster energy according to fluorescence resonance energy transfer (FRET) and found to be 1.84 nm and 1.73 nm for HSA and hTf, respectively. This confirmed the existence of static quenching for both proteins in the presence of cyclophosphamide monohydrate. Site marker competitive displacement experiments demonstrated that cyclophosphamide bound with high affinity to Site II, sub-domain IIIA of HSA, and for hTf, the C-lobe constituted the binding site. Furthermore, a study of molecular modeling showed that cyclophosphamide situated in domain II in HSA was bound through hydrogen bonding with Arg 257 and Ser 287, and that cyclophosphamide was situated in the C-lobe in h

  6. Study of Paramagnetic Monohydrates MeSO4.1H2O (Me = Mn2+, Co2+, Fe2+, Ni2+, Cu2+

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    Jelšovská Kamila

    2000-09-01

    Full Text Available Nuclear magnetic resonance (NMR of protons of crystrallization water in isomorphous paramagnetic monohydrates MeSO4.1H2O with Me = Mn2+ , Co2+ , Fe2+ , Ni2+ , Cu2+ is studied in the present paper. Several physically important parameters characterizing the studied substances were derived from the NMR spectra. In this paper we analysed the dependences of the NMR second moment M2 on the magnitude of the external magnetic field induction Br and the temperature. The proton NMR spectra in paramagnetic hydrates have an asymmetric form caused by the anisotropy of the local magnetic field acting on resonating nuclei and their second moments, M2, depend linearly on the square of the external magnetic field Br. The parameters M20 (the part of the second moment M2 which corresponds to the nuclear dipole-dipole interactions and á which characterize nuclear dipole-dipole interactions of protons and paramagnetic ions, respectively, are derived from experimentally obtained dependences of M2 vs Br2. The measurements were performed at the room temperature. Calculations were realized using the approximation where two nearest neighbour ions Me2+ to each water molecule are considered. The temperature dependence of the second moment, which was realised in the temperature range 123-313 K, was more informative than the field one. Besides the individual dependences M2(T measured at fr1 and fr2 we analysed the temperature dependence of the difference ∆M2(T. Beside the second moment M20 the Curie-Weiss constant è and the magnetic moment µi of paramagnetic ions were determined from the temperature dependences. The parameters è and M20 were determined directly from the experimental data. Some knowledge on the crystalline structure for the studied substance was required for the calculation of the magnetic moment µi. By means of the classification of substances according to the Curie-Weiss parameter, the negative value of the temperature parameter è for all studied

  7. Calculation and optimization of the copper (II sulphate monohydrate from copper (II sulphate pentahydrate production process in a fluidized bed dryer

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    Kaluđerović-Radoičić Tatjana

    2015-01-01

    Full Text Available In this paper the process of the copper (II sulphate monohydrate from copper (II sulphate pentahydrate (also known as a Blue vitriol or Bluestone production was analyzed. Copper (II sulphate pentahydrate is one of the most important copper salts which has been known since the ancient Egyptians. In the nineteenth century its application as a fungicide was discovered which provoked wide industrial production. Molecule of the copper (II sulphate pentahydrate is a crystalohydrate with five water molecules linked by chemical bonds to a molecule of the copper (II sulphate. Copper (II sulphate exists as a series of compounds that differ in their degree of hydratation. The anhydrous form is a pale green or gray-white powder, whereas the pentahydrate (CuSO4•5H2O, the most commonly encountered salt, is bright blue. In order to obtain copper (II sulphate monohydrate from copper (II sulphate pentahydrate four water molecules need to be removed. To determine the optimum temperature and time required for the removal of four water molecules from a molecule of pentahydrate in this work thermogravimetric (TGA analysis was performed. Thermogravimetric (TGA analysis - dehydration of copper (II sulphate pentahydrate is done using simultaneous TG-DSC thermal analyzer DTG-Q600 SDT from TA Instruments. Analyzes was carried out for two type of samples, the sample containing particles of the average diameter equal to 0.17 mm and the particles of the average diameter 0.5 mm. In addition, fluidization and drying curve was determined using a semi-industrial fluidization column. On top, the industrial fluidization column aimed to produce 300 tones per month of copper (II sulphate monohydrate was designed. Material and energy calculations were performed using software packages Simprosys 3.0 and SuperPro Designer 5.1. Simprosys 3.0 is a software package designed for the modeling and simulation of a drying process as well as for 20 different unit operations. Super

  8. Tricaesium citrate monohydrate, Cs3C6H5O7·H2O: crystal structure and DFT comparison

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    Alagappa Rammohan

    2017-04-01

    Full Text Available The crystal structure of tricaesium citrate monohydrate, 3Cs+·C6H5O73−·H2O, has been solved and refined using laboratory X-ray single-crystal diffraction data, and optimized using density functional techniques. This compound is isostructural to the K+ and Rb+ compounds with the same formula. The three independent Cs cations are eight-, eight-, and seven-coordinate, with bond-valence sums of 0.91, 1.22, and 1.12 valence units. The coordination polyhedra link into a three-dimensional framework. The hydroxy group forms the usual S(5 hydrogen bond with the central carboxylate group, and the water molecule acts as a donor in two strong hydrogen bonds.

  9. Effect of VO2+ ions on the EPR and optical absorption investigations of lithium sulphate monohydrate single crystals for non linear optical applications

    Science.gov (United States)

    Juliet sheela, K.; Radha Krishnan, S.; Shanmugam, V. M.; Subramanian, P.

    2017-09-01

    Electron paramagnetic resonance (EPR) and optical absorption studies of VO2+ ions in Lithium Sulphate Monohydrate (LSMH) single crystal are carried out at room temperature. Single crystal rotations in each of the three mutually orthogonal crystalline planes, ac, ab, cb indicate three different vanadyl complexes. Three VO2+ ions of EPR spectra indicate among them, that two of them have (the intense two) entered the lattice substitutionally and the third one occupies the interstitial position. From the angular variation, the spin Hamiltonian parameters are evaluated. From the optical absorption spectrum containing four selected bands and EPR data, various bonding parameters are determined and the nature of bonding in the crystal is discussed. Also Second Harmonic Generation (SHG) studies are carried out to confirm the Non Linear Optical (NLO) properties of the given material.

  10. Intramolecular charge delocalization and nonlinear optical properties of push-pull chromophore 1-(4-N,N-dimethylaminopyridinium) acetic acid bromide monohydrate from vibrational spectra.

    Science.gov (United States)

    John, C Jesintha; Amalanathan, M; Sajan, D; Lakshmi, K Udaya; Joe, I Hubert

    2011-01-01

    FT-Raman and FT-IR spectra of the nonlinear optical crystal 1-(4-N,N-dimethylaminopyridinium) acetic acid bromide monohydrate have been recorded and analyzed. The equilibrium geometry, vibrational wavenumbers and the first order hyperpolarizability of the crystal have been calculated with the help of density functional theory computations. The assignments of the vibrational spectra have been carried out with the help of Scaled Quantum Mechanic force field theory. Optimized geometry gives the charge transfer interaction of the pyridine ring and the amino group in the electron-donor side of the nonlinear optic chromophore. Electron-phonon coupling and O-H⋯O interactions in making the molecule nonlinear optical active have been analyzed based on the vibrational spectral features. The Natural Bond Orbital analysis confirms the occurrence of strong intermolecular O-H⋯O hydrogen bonding. Copyright © 2010 Elsevier B.V. All rights reserved.

  11. Cationic cobaltammine as anion receptor: Synthesis, characterization, single crystal X-ray structure and packing analysis of hexaamminecobalt(III) chloride ( R, R)-tartrate monohydrate

    Science.gov (United States)

    Bala, Ritu; Sharma, Raj Pal; Venugopalan, Paloth; Harrison, William T. A.

    2007-03-01

    In an effort to utilize the [Co(NH 3) 6] 3+ cation as a new anion receptor (binding agent) for dihydroxy dicarboxylate anion i.e., tartrate, orange single crystals of hexaamminecobalt(III) chloride ( R, R)-tartrate monohydrate, [Co(NH 3) 6]Cl(C 4H 4O 6)·H 2O, were obtained by reacting hexaamminecobalt(III) chloride with potassium-sodium tartrate tetrahydrate in a 1:1 molar ratio in hot water. The single crystal X-ray structure determination of [Co(NH 3) 6]Cl(C 4H 4O 6)·H 2O revealed that a distinctive network of hydrogen bonding interactions (N-H⋯O, N-H⋯Cl -, O-H⋯O) stabilize the crystal lattice. This is the first complex salt of hexaamminecobalt(III) with dihydroxy dicarboxylate anion i.e., tartrate.

  12. Thermodynamic study of binary system Propafenone Hydrocloride with Metoprolol Tartrate: solid-liquid equilibrium and compatibility with α-lactose monohydrate and corn starch.

    Science.gov (United States)

    Marinescu, Daniela-Crina; Pincu, Elena; Meltzer, Viorica

    2013-05-20

    Solid-liquid equilibrium (SLE) for binary mixture of Propafenone Hydrocloride (PP) with Metoprolol Tartrate (MT) was investigated using differential scanning calorimetry (DSC) and corresponding activity coefficients were calculated. Simple eutectic behavior for this system was observed. The excess thermodynamic functions: G(E) and S(E) for the pre-, post-, and eutectic composition have been obtained using the computed activity coefficients data of the eutectic phase with their excess chemical potentials μi(E) (i=1, 2). The experimental solid-liquid phase temperatures were compared with predictions obtained from available eutectic equilibrium models. The results indicate non-ideality in this mixture. Also, the compatibility of each component and their eutectic mixture with usual excipients was investigated, and the DSC experiments indicate possible weak interactions with α-lactose monohydrate and compatibility with corn starch. The results obtained were confirmed by FT-IR measurements.

  13. Studies on the growth, structural, spectral and third-order nonlinear optical properties of Ammonium 3-carboxy-4-hydroxy benzenesulfonate monohydrate single crystal

    Science.gov (United States)

    Silambarasan, A.; Krishna Kumar, M.; Thirunavukkarasu, A.; Mohan Kumar, R.; Umarani, P. R.

    2015-01-01

    An organic nonlinear optical bulk single crystal, Ammonium 3-carboxy-4-hydroxy benzenesulfonate monohydrate (ACHBS) was successfully grown by solution growth technique. Single crystal X-ray diffraction study confirms that, the grown crystal belongs to P21/c space group. Powder X-ray diffraction and high resolution X-ray diffraction analyses revealed the crystallinity of the grown crystal. Infrared spectral analysis showed the vibrational behavior of chemical bonds and its functional groups. The thermal stability and decomposition stages of the grown crystal were studied by TG-DTA analysis. UV-Visible transmittance studies showed the transparency region and cut-off wavelength of the grown crystal. The third-order nonlinear optical susceptibility of the grown crystal was estimated by Z-scan technique using Hesbnd Ne laser source. The mechanical property of the grown crystal was studied by using Vicker's microhardness test.

  14. Two isostructural carbamates: the o-tolyl N-(pyridin-3-yl)carbamate and 2-bromo-phenyl N-(pyridin-3-yl)carbamate monohydrates.

    Science.gov (United States)

    Mocilac, Pavle; Gallagher, John F

    2015-11-01

    The title carbamate monohydrates, C13H12N2O2·H2O and C12H9BrN2O2·H2O, form isomorphous crystals that are isostructural in their primary hydrogen-bonding modes. In both carbamates, the primary hydrogen bonding and aggregation involves cyclic amide-water-pyridine moieties as (N-H⋯O-H⋯N)2 dimers about inversion centres [as R 4 (4)(14) rings], where the participation of strong hydrogen-bonding donors and acceptors is maximized. The remaining water-carbonyl O-H⋯O=C inter-action extends the aggregation into two-dimensional planar sheets that stack parallel to the (100) plane. The Br derivative does not participate in halogen bonding. A weak intra-molecular C-H⋯O hydrogen bond is observed in each compound.

  15. Librational modes of the water molecules in barium and strontium halide monohydrates, MX 2 · 1H 2O (M = Ba, Sr; X = Cl, Br, I)

    Science.gov (United States)

    Lutz, H. D.; Christian, H.

    1983-09-01

    The IR and Raman spectra of the isotypic alkaline earth halide monohydrates, MX 2 · 1H 2O, with M = Sr, Ba and X = Cl, Br, I, and of deuterated samples are presented for the range 200-700 cm -1 and discussed in terms of normal modes, assignment, coupling, correlation with structure data, and temperature dependence of both the H 2O (D 2O) and the HDO librational modes. The normal modes of the out-of-plane librations of HDO molecules are of the wagging and twisting type rather than H and D out-of-plane vibrations [4], at least for water molecules with C2v or nearly C2v symmetry. Thus the observed H 2O/HDO isotopic shifts can be used as a criterion for assigning the H 2O librations. The librational modes of the halide monohydrates (with tetrahedrally coordinated water oxygen atoms) are found in the order ν Rγ ≫ ν Rt ≫ ν Rr. The intensities of the IR and Raman spectra are in the order Rγ ≫ Rr ≫ Rt (or ˜ Rt in the case of strongly distorted H 2O molecules) and Rt ≫ Rr ≫ Rγ, respectively. Correlations of the H 2O librational modes with structural or bonding data are restricted by frequency shifts due to vibrational coupling and by the fact that the oxygen and the hydrogen atoms of the water molecules are generally affected in a different manner by bond interactions. However, in the case of the twisting vibrations, there are clear correlations with both the size of the metal ions, i.e. increase of ν Rt with decreasing size, and the intermolecular bonding of the hydrogen atoms, as shown by the OH stretching frequencies, i.e. increase of ν Rt with decreasing ν OH.

  16. 4-Carbamoylpiperidinium acetate monohydrate

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    Urs D. Wermuth

    2010-12-01

    Full Text Available In the structure of the title compound, C6H13N2O+·C2H3O2−·H2O, the amide H atoms of the cations form centrosymmetric cyclic hydrogen-bonding associations incorporating two water molecules [graph set R42(8], which are conjoint with cyclic water-bridged amide–amide associations [R44(12] and larger R44(20 associations involving the water molecule and the acetate anions, which bridge through the piperidinium H-bond donors, giving an overall three-dimensional framework structure.

  17. 4-Acetamidoanilinium nitrate monohydrate

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    Sana Riahi

    2012-06-01

    Full Text Available In the title hydrated salt, C8H11N2O+·NO3−·H2O, the N—C bond distances [1.349 (2 and 1.413 (2 Å] along with the sum of the angles (359.88° around the acetamide N atom clearly indicate that the heteroatom has an sp2 character. The ammonium group is involved in a total of three N—H...O hydrogen bonds, two of these are with a water molecule, which forms two O—H...O hydrogen bonds. All these hydrogen bonds link the ionic units and the water molecule into infinite planar layers parallel to (100. The remaining two N—H...O interactions in which the ammoniun group is involved link these layers into an infinite three-dimensional network.

  18. Cinchonidinium chloride monohydrate

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    Shi-Feng Ni

    2008-01-01

    Full Text Available In the title salt, C19H23N2O+·Cl−·H2O, the ions and the water molecule are held together by O—H...Cl, N—H...Cl, O—H...O, O—H...N and C—H...Cl hydrogen bonds, forming a three-dimensional framework. The vinyl group is disordered over two orientations with refined occupancies of 0.564 (16 and 0.436 (16. The cell parameters of the title compound have been reported previously [Griffiths (1952. Acta Cryst. 5, 290–291].

  19. 4-Nitroanilinium triiodide monohydrate

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    David G. Billing

    2010-05-01

    Full Text Available In the title compound, C6H7N2O2+·I3−·H2O, the triiodide anions form two-dimensional sheets along the a and c axes. These sheets are separated by the 4-nitroanilinium cations and water molecules, which form part of an extended hydrogen-bonded chain with the triiodide along the c axis, represented by the graph set C33(14. The second important hydrogen-bonding interaction is between the nitro group, the water molecule and the anilinium group, which forms an R22(6 ring and may be the reason for the deviation of the torsion angle between the benzene ring and the nitro group from 180 to 163.2 (4°. These two strong hydrogen-bonding interactions also cause the benzene rings to pack off-centre from one another, with an edge-on-edge π–π stacking distance of 3.634 (6 Å and a centroid–centroid separation of 4.843 (2 Å.

  20. Potassium oxalurate monohydrate

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    2009-03-01

    Full Text Available The title salt, poly[aqua-μ3-oxalurato-potassium(I], [K(C3H3N2O4(H2O]n, which was obtained from a water solution of oxaluric acid and KOH at room temperature, crystallizes as potassium and oxalurate ions along with a water molecule. The K+ cation lies on a crystallographic twofold rotation axis (site symmetry 2, Wyckoff position f, and the water and oxalurate molecules are located within different mirror planes (site symmetry m, Wyckoff position g. The K+ cation is eight-coordinated by six O atoms of six oxalurate ligands and two O atoms from two water molecules in a distorted square-antiprismatic geometry. All of the eight coordinated O atoms are in a monodentate bridging mode, with alternate bridged K...K distances of 3.5575 (12 and 3.3738 (12 Å. The oxalurate ligand shows a μ3-bridging coordination mode, which links the K+ cation into a three-dimensional network. The oxalurate ligands and the water molecules are involved in inter- and intramolecular N—H...O, and O—H...O hydrogen bonds, which stabilize the network.

  1. Dipotassium hydrogencarbonate fluoride monohydrate

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    Volker Kahlenberg

    2013-04-01

    Full Text Available Single crystals of the title compound, K2(HCO3F·H2O, were obtained as a secondary product after performing flux synthesis experiments aimed at the preparation of potassium rare earth silicates. The basic building unit of the structure is an [(HCO3(H2OF]2− zigzag chain running parallel to [001]. Both types of anions as well as the water molecules reside on mirror planes perpendicular to [010] at y = 0.25 and y = 0.75, respectively. Linkage between the different constituents of the chains is provided by O—H...O and O—H...F hydrogen bonding. The K+ cations are located between the chains and are coordinated by two F and five O atoms in form of a distorted monocapped trigonal prism.

  2. Benzaldehyde thiosemicarbazone monohydrate

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    Sheng-Jiu Gu

    2008-08-01

    Full Text Available In the title compound, C8H9N3S·H2O, intramolecular N—H...N hydrogen bonding contributes to the molecular conformation. Water molecules are involved in intermolecular N—H...O and O—H...S hydrogen bonds, which link the molecules into ribbons extended along the a axis. Weak intermolecular N—H...S hydrogen bonds link these ribbons into layers parallel to the ab plane with the phenyl rings pointing up and down.

  3. 2,4,6-三硝基间苯二酚钡一水化合物的热分解动力学%Thermal Decomposition Kinetics of Barium 2,4,6-trinitroresorecinate Monohydrate

    Institute of Scientific and Technical Information of China (English)

    胡荣祖; 陈三平; 高胜利; 宋纪蓉; 史启祯; 赵宏安; 姚朴; 李静

    2004-01-01

    Studies of the non-isothermal decomposition of barium 2,4,6-trinitroresorecinate monohydrate, Ba(TNR)· H2O,were carried out by means of TG-DTA, DSC and IR. The thermal decomposition mechanism and associated kinetics were investigated. The kinetic parameters were obtained from an analysis of the DSC curves by integral was suggested by comparison of the kinetic parameters.

  4. A systematic investigation of hydrogen-bonding effects on the 17O, 14N, and 2H nuclear quadrupole resonance parameters of anhydrous and monohydrated cytosine crystalline structures: a density functional theory study.

    Science.gov (United States)

    Mirzaei, Mahmoud; Elmi, Fatemeh; Hadipour, Nasser L

    2006-06-08

    A systematic computational study was carried out to characterize the 17O, 14N, and 2H nuclear quadrupole resonance (NQR) parameters in the anhydrous and monohydrated cytosine crystalline structures. To include the hydrogen-bonding effects in the calculations, the most probable interacting molecules with the central molecule in the crystalline phase were considered in the pentameric clusters of both structures. To calculate the parameters, couples of the methods B3LYP and B3PW91 and the basis sets 6-311++G** and CC-pVTZ were employed. The mentioned methods calculated reliable values of 17O, 14N, and 2H NQR tensors in the pentameric clusters, which are in good agreements with the experiment. The different influences of various hydrogen-bonding interactions types, N-H...N, N-H...O, and O-H...O, were observed on the 17O, 14N, and 2H NQR tensors. Lower values of quadrupole coupling constants and higher values of asymmetry parameters in the crystalline monohydrated cytosine indicate the presence of stronger hydrogen-bonding interactions in the monohydrated form rather than that of crystalline anhydrous cytosine.

  5. Structural, Thermoanalytical and Molecular Modeling Studies on N-(3-hydroxypropyl 3α,12α-Dihydroxy-5β-cholan-24-amide and Its Monohydrates

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    Reijo Kauppinen

    2007-09-01

    Full Text Available The synthetic method for preparing N-(3-hydroxypropyl 3α,12α-dihydroxy-5β- cholan-24-amide can lead to formation of at least three different crystal forms – an anhydrous compound and two monohydrates. The structural and thermal properties of these forms have been characterized by 13C-CP/MAS-NMR and IR spectroscopy, thermo- gravimetry, differential scanning calorimetry and by powder and single crystal x-ray crystallography. In addition, theoretical 13C-NMR chemical shift calculations were also performed for the anhydrous compound and for the first monohydrate, starting from single crystal structures and the structures of these species have now been verified. The first monohydrate, C27H47NO4 · H2O, crystallizes in orthorhombic space group P212121 with cell parameters: a = 7.1148(2, b = 18.1775(5, c = 20.1813(6, Z = 4.

  6. Investigation on crystalline perfection, optical transmittance, birefringence, temperature-dependent refractive index, laser damage threshold and pyroelectric characteristics of inversely soluble lithium sulfate monohydrate single crystals

    Science.gov (United States)

    Silambarasan, A.; Rajesh, P.; Bhatt, Rajeev; Bhaumik, Indranil; Karnal, A. K.; Ramasamy, P.; Gupta, P. K.

    2016-08-01

    Bulk prismatic lithium sulfate monohydrate (LSMH) single crystals were grown by seed rotation with slow heating method from aqueous solution. Small FWHM obtained from high-resolution X-ray diffraction spectrum shows that the crystals grown by this method have less defects and absence of low-angle grain boundaries. The high transmittance and low reflectance nature of the grown crystal was observed using UV-Vis-NIR spectrometer. The principal refractive indices of a LSMH crystal have been measured by a prism coupling method for the wavelengths of 0.407, 0.532, 0.828, 1.064 and 1.551 µm at room temperature, and Sellmeier equations are determined from the fitting of the data point. The refractive index data confirm that LSMH crystal is negative biaxial and the optic axis lies in YZ plane with an angle (2 V y ) of 51.74° with respect to y axis at 532 nm wavelength. The thermo-optic coefficients were determined from the temperature-dependent refractive indices measured in the range of 30-125 °C for the wavelengths of 532 and 1064 nm. The surface laser damage threshold studies reveal the higher optical radiation stability against 532-nm laser. The pyroelectric coefficients and pyroelectric figure of merit were determined from the pyroelectric current measurement by the Byer and Roundy method.

  7. Studies on the effect of different operational parameters on the crystallization kinetics of α-lactose monohydrate single crystals in aqueous solution

    Science.gov (United States)

    Parimaladevi, P.; Srinivasan, K.

    2014-09-01

    Supersaturation dependent nucleation, size and morphology of alpha-lactose monohydrate (α-LM) crystals from aqueous solution were investigated by adopting two different crystallization methods, slow evaporation and fast evaporation, in the supersaturation range between σ=0.05 and 1.30. The induction period of nucleation is comparatively long in case of slow evaporation and is very short in case of fast evaporation process as the interconversion between α-L and β-L is uncontrollable in the former and is under control in the latter case. Moreover α-LM crystals with tomahawk morphology were obtained throughout the supersaturation range by slow evaporation method whereas crystals with tomahawk, triangular and needle-like morphologies were obtained in supersaturation ranges σ=0.05-0.5, σ=0.5-0.9 and σ=0.9-1.30 respectively by fast evaporation method. Experimentally observed nucleation parameters were verified with theoretically deuced values. It is realized that the fast evaporation method employed in the present study is found to be highly efficient in controlling the interconversion between α-L and β-L as well as in suppressing the inhibitory activity of β molecule on the nucleation and growth of α-LM crystals when compared to conventional slow evaporation method and is successful in producing the industrially preferred needle-like crystals at high supersaturation ranges.

  8. Cellular adaptive response of distal renal tubular cells to high-oxalate environment highlights surface alpha-enolase as the enhancer of calcium oxalate monohydrate crystal adhesion.

    Science.gov (United States)

    Kanlaya, Rattiyaporn; Fong-Ngern, Kedsarin; Thongboonkerd, Visith

    2013-03-27

    Hyperoxaluria is one of etiologic factors of calcium oxalate kidney stone disease. However, response of renal tubular cells to high-oxalate environment remained largely unknown. We applied a gel-based proteomics approach to characterize changes in cellular proteome of MDCK cells induced by 10mM sodium oxalate. A total of 14 proteins were detected as differentially expressed proteins. The oxalate-induced up-regulation of alpha-enolase in whole cell lysate was confirmed by 2-D Western blot analysis. Interaction network analysis revealed that cellular adaptive response under high-oxalate condition involved stress response, energy production, metabolism and transcriptional regulation. Down-regulation of RhoA, which was predicted to be associated with the identified proteins, was confirmed by immunoblotting. In addition, the up-regulation of alpha-enolase on apical surface of renal tubular epithelial cells was also confirmed by immunoblotting of the isolated apical membranes and immunofluorescence study. Interestingly, blockage of alpha-enolase expressed on the cell surface by antibody neutralization significantly reduced the number of calcium oxalate monohydrate (COM) crystals adhered on the cells. These results strongly suggest that surface alpha-enolase plays an important role as the enhancer of COM crystal binding. The increase of alpha-enolase expressed on the cell surface may aggravate kidney stone formation in patients with hyperoxaluria. Copyright © 2013 Elsevier B.V. All rights reserved.

  9. Obtaining Ca(H2PO4)(2)·H2O, monocalcium phosphate monohydrate, via monetite from brushite by using sonication.

    Science.gov (United States)

    Sánchez-Enríquez, J; Reyes-Gasga, J

    2013-05-01

    Brushite was synthesized by precipitation of calcium chloride (CaCl(2)) and sodium phosphate monobasic (Na(2)HPO(4)) dried in vacuum and monetite was obtained from this brushite by sonication with a frequency of 90kHz at 500W for 90min. Monetite itself was also transformed in Ca(H(2)PO(4))(2)·H(2)O, monocalcium phosphate monohydrate (MCPM), by sonication with a frequency of 90kHz at 500W for 60min followed by lyophilization. The MCPM was sonicated and lyophilized by three times more until reach over 240min, but any other phase transformation was observed. All these phase transformations were analyzed by X-ray diffraction (XRD) and infrared spectroscopy (FTIR). Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) indicated a grain size of about 200nm in all the samples. The morphology observed was a corn-flake-like grain for brushite, a pseudo-needle-like grains for monetite, and lamellar-like grains for MCPM.

  10. Stability-Indicating Gradient RP-LC Method for the Determination of Process and Degradation Impurities in Bosentan Monohydrate: An Endothelin Receptor Antagonist

    Directory of Open Access Journals (Sweden)

    Sanjay A. Jadhav

    2011-01-01

    Full Text Available Described is a simple, rapid, selective, and stability-indicating RP-LC method for the determination of process and degradation-related impurities of bosentan monohydrate. Chromatographic separation was achieved on Zorbax SB-Phenyl column thermostated at 35°C under gradient elution by a binary mixture of solvent A (60% phosphate buffer, pH 2.5, and 40% methanol and solvent B (acetonitrile at a flow rate of 1.0 mL/min. Forced degradation was carried out under acidic, alkaline, oxidative, photolytic, and thermal conditions. Significant degradation is observed in acid and alkali stress conditions. Process- and degradation-related impurities were characterized by mass spectrometry, 1H NMR, and FT-IR spectral data. Validation of the developed method was carried out as per ICH requirements. Regression analysis shows an “r” value (correlation coefficient of greater than 0.999 for bosentan and five potential impurities. This method was capable to detect the five impurities at 0.01% of the test concentration of 1.0 mg mL-1.

  11. Self-assembled supramolecular structure of 1-methyl piperazinium 4-nitrophenolate 4-nitrophenol monohydrate single crystal: Synthesis, growth, thermal and photo physical properties.

    Science.gov (United States)

    Nagapandiselvi, P; Baby, C; Gopalakrishnan, R

    2015-08-05

    A new photoactive organic crystal, 1-methyl piperazinium 4-nitrophenolate-4-nitrophenol monohydrate (MP4NPM) has been synthesised at 35 °C. Good quality single crystals of MP4NPM have successfully been grown by slow evaporation solution growth technique. Single crystal X-ray diffraction analysis shows that MP4NPM belongs to monoclinic crystal system with space group P2₁/n. The molecular structure was further confirmed by modern spectroscopic techniques like FT-NMR (both 1D and 2D), FT-IR, UV-Vis-NIR and fluorescence. The UV-Vis-NIR spectrum was performed to understand the range of optical transparency and the results showed its suitability for nonlinear optical applications. Fluorescence emission revealed that MP4NPM can serve as a photo active material. Thermal properties of MP4NPM were investigated using simultaneous TG-DSC analysis. Frequency and temperature dependent dielectric properties were studied in the frequency range 500 Hz-5 MHz and 40-50 °C, respectively. Vicker's microhardness measurements revealed that MP4NPM belongs to the category of soft material. Kurtz and Perry powder technique shows that MP4NPM has SHG efficiency 0.89 times that of potassium dihydrogen phosphate (KDP). Copyright © 2015 Elsevier B.V. All rights reserved.

  12. Structural characterization, vibrational study, NLO and DFT calculations of a novel organic sulfate monohydrate templated with (S)-(-)-2,6-diammonium-4,5,6,7-tetrahydrobenzothiazole

    Science.gov (United States)

    Barhoumi, Abir; Mhiri, Tahar; Dammak, Thameur; Suñol, Joan Josep; Belhouchet, Mohamed

    2017-01-01

    A single crystal of (S)-(-)-2,6-diammonium-4,5,6,7-tetrahydrobenzothiazole sulfate monohydrate has been synthesized and grown at room temperature by slow evaporation of aqueous solution. The studied compound crystallizes in the space group P212121 of the orthorhombic system with cell parameters a = 7.0014(12), b = 8.7631(15), c = 19.773(3) Å. We report the molecular structure and the theoretical and experimental vibrational spectra of the synthesized compound. The atomic arrangement, which is an alternation of organic inorganic layers linked together through hydrogen bonds, gives rise to three types of rings formed by the interconnection of organic-inorganic entities. The experimental FT-IR and the Raman spectra the synthesized compound were recorded and analyzed. The peaks assignment has been made unambiguously from the literature. To confirm the assignment, the experimental spectra were compared with theoretical spectra obtained with the Gaussian 98 program by the Density Functional Theory (DFT) method using B3LYP function with the LanL2DZ basis set. Moreover, to study the nonlinear optical (NLO) property of this compound, the hyperpolarizability βtot, the electric dipole μtot and the polarizability αtot were calculated using the DFT. Based on our calculation the synthesized compound has a non-zero hyperpolarizability suggesting that it may be used in some NLO applications.

  13. Crystal growth and structural investigation of a new metal-organic crystal: β-alanine cadmium bromide monohydrate (β-ACBM)

    Science.gov (United States)

    Renugadevi, R.; Kesavasamy, R.

    2014-09-01

    A new metal-organic crystal, β-alanine cadmium bromide monohydrate (β-ACBM) has been grown from aqueous solution by slow evaporation technique. The grown crystals have been subjected to single crystal X-ray diffraction to determine the crystal structure. The β-ACBM crystallized in monoclinic system, which belongs to the space group P21/c with a = 8.6734(6) Å, b = 13.9451(8) Å, c = 7.6801(5) Å, β = 103.713(2)o, volume = 902.44(10) Å3, Z = 4, calculated density = 2.792 Mg/m3, F(000) = 704, absorption coefficient = 11.231 mm-1, the final R = 0.0252 and wR2 = 0.0601 for 2065 observed reflections [I > 2sigma(I)]. FT-IR spectroscopy analysis was carried out in order to identify the functional groups of the title compound. The presence of proton and carbon in the β-ACBM was confirmed by 1H and 13C nuclear magnetic resonance spectral analysis. The UV-Vis-NIR transmittance spectrum has been recorded for the grown β-ACBM crystal. The refractive index of β-ACBM crystal was determined by Brewster's angle method using He-Ne laser.

  14. Effects of dietary supplementation with creatine monohydrate during the finishing period on growth performance, carcass traits, meat quality and muscle glycolytic potential of broilers subjected to transport stress.

    Science.gov (United States)

    Zhang, L; Li, J L; Gao, T; Lin, M; Wang, X F; Zhu, X D; Gao, F; Zhou, G H

    2014-12-01

    A total of 320 male Arbor Acres broiler chickens (28 days old) were randomly allotted to one of the three experimental diets supplemented with 0 (160 birds), 600 (80 birds) or 1200 mg/kg (80 birds) creatine monohydrate (CMH) for 14 days. On the morning of 42 day, after an 8-h fast, the birds of CMH-free group were divided into two equal groups, and all birds of these four groups were transported according to the follow protocol: 0.75-h transport without CMH supplementation (as a lower stress control group), 3-h transport without CMH supplementation, 3-h transport with 600 or 1200 mg/kg CMH supplementation. Each treatment group was composed of 8 replicates with 10 birds each. The results showed that supplementation of CMH for 14 days before slaughter did not affect the overall growth performance and carcass traits of stressed broilers (P>0.05). A 3-h transport decreased plasma glucose concentration, elevated plasma corticosterone concentration, increased bird live weight loss, breakdown of muscle glycogen, as well as the accumulation of muscle lactate (Pchanges to breast meat quality (lower ultimate pH and higher drip loss, Pmeat quality by reducing the drip loss (Pmeat quality by supplementation of CMH in transported broilers.

  15. Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrate

    Science.gov (United States)

    Silva, Pedro S. Pereira; El Ouazzani, Hasnaa; Pranaitis, Mindaugas; Silva, Manuela Ramos; Arranja, Cláudia T.; Sobral, Abilio J. F. N.; Sahraoui, Bouchta; Paixão, José A.

    2014-01-01

    A new semi-organic compound, 6-aminoquinolinium iodide monohydrate (I), has been synthesized and characterized by single crystal X-ray diffraction, UV-vis absorption and fluorescence spectroscopy and nonlinear optical (NLO) measurements. The second- and third-order NLO responses were investigated with the second- and third-harmonic Maker fringes techniques, carried out on thin films at a fundamental wavelength of 1064 nm. From the molecular structure, the molecular hyperpolarizability tensors were determined with density functional theory and second-order Møller-Plesset perturbation method. The second- and third-order susceptibility tensors of the reported crystal were evaluated using the oriented gas model with the Lorenz-Lorentz and the Wortmann-Bishop local-field corrections. The calculations using the Wortmann-Bishop local-field were able to reproduce the correct order of magnitude of the experimental third-order susceptibilities. The value of χ obtained by summing the effective third-order polarizability calculated for the asymmetric unit surrounded by ESP-derived charges have also the same order of magnitude of the experimental.

  16. S-carbocysteine-lysine salt monohydrate and cAMP cause non-additive activation of the cystic fibrosis transmembrane regulator channel in human respiratory epithelium.

    Science.gov (United States)

    Meyer, G; Doppierio, S; Daffonchio, L; Cremaschi, D

    1997-03-03

    S-Carbocysteine-lysine salt monohydrate (S-CMC-Lys) has been shown to open a Cl- channel in the trachea, thus aiding fluid secretion. The aim of this study was to characterize the channel and the action mechanism on a culture line of human respiratory epithelial cells. The patch-clamp technique (in cell-attached or inside-out configuration) and conventional micro-electrodes were used. The activity and density of a cAMP-dependent Cl- channel, identical to the cystic fibrosis transmembrane regulator (CFTR) channel, proved to be maximally stimulated by 100 microM S-CMC-Lys present in the cAMP-free cell incubation medium for 240-290 min (cell-attached configuration). Subsequent addition of cAMP to the medium did not determine any further activation. S-CMC-Lys acted mostly indirectly as, when placed in direct contact with a membrane patch, activation of the CFTR channel was nil (cytoplasmic side) or limited (external side).

  17. Study on Thermodynamic Properties for Binary Systems of Water + L-Cysteine Hydrochloride Monohydrate, Glycerol, and D-Sorbitol at Various Temperatures

    Directory of Open Access Journals (Sweden)

    F. Koohyar

    2013-01-01

    Full Text Available Viscosities, refractive indices, and densities for aqueous solution of L-cysteine hydrochloride monohydrate ([LCHCMH] and D-sorbitol, and also densities (ρ, refractive indices (, excess molar volumes (, and change of refractive indices on mixing ( for aqueous solution of glycerol have been measured at several mole fractions and temperatures (between  K and  K at atmospheric pressure. The measurements were carried out using a vibrating-tube density meter for density, an Abbe refractometer for refractive index, and an Ubbelohde viscometer for viscosity. From these data for aqueous solution of glycerol, the excess molar volumes and the change of refractive indices on mixing were calculated and fitted to the Redlich-Kister polynomial equation. Also for aqueous solutions of [LCHCMH], glycerol, and D-sorbitol, the density and refractive indices were fitted with the experimental equations to estimate the adjustable parameters and relative deviations. It has been observed for aqueous solution of glycerol that the excess molar volumes and change of refractive indices on mixing increase and decrease with increasing temperature, respectively.

  18. Chemical synthesis, crystal structure, vibrational spectroscopy, non-linear optical properties and DFT calculation of bis (2,6-diaminopyridinium) sulfate monohydrate

    Science.gov (United States)

    Ben Hassen, Chaouki; Dammak, Thameur; Chniba-Boudjada, Nassira; Mhiri, Tahar; Boujelbene, Mohamed

    2017-01-01

    Single crystals of a new organic inorganic hybrid compound "bis (2,6-diaminopyridinium) sulfate monohydrate [C5H8N3]2SO4·H2O ([2,6-HDAP]2SO4·H2O)" was synthesized by slow evaporation method at room temperature and characterized by X-ray single crystal diffraction, infrared spectroscopy and DFT calculation. The new hybrid compound crystallizes in the orthorhombic system with the non-centro symmetric space group Pna21 and the following parameters a = 14.759(2) Å, b = 7.076 (2) Å and c = 28.159 (2) Å. The atomic arrangement can be described as inorganic chains following the b axis connected with the organic groups by means of Nsbnd H⋯O hydrogen bonds to form 3D network. Antiparallelly π-π stacked 2,6-HDAP cations form molecular columns in the spaces between the chains. The optimized molecular structure, vibrational spectra and the optical properties were calculated by the density functional theory (DFT) method using the B3LYP function with the LanL2DV basis set. The wavenumber calculated are in good agreement with the observed frequency values. The calculated hyperpolarizability βtot is about 4.5 times more than that of the reference crystal KDP. Hence, the large β value shows that the title compound is an attractive object for future studies of nonlinear optical properties.

  19. Unidirectional growth of large size urea doped L-cysteine hydrochloride monohydrate NLO organic crystal and investigations of its crystalline and optical properties

    Science.gov (United States)

    Verma, Sunil; Ramachandra Rao, K.; Kar, S.; Bartwal, K. S.

    2016-01-01

    Organic crystals of urea doped L-cysteine hydrochloride monohydrate have been grown by unidirectional solution growth technique. The crystal grown by this technique has high growth rate as compared to the crystals grown using conventional slow cooling method. This method is ideally suited to grow crystals along a specific direction. The growth process was monitored at regular intervals of time in a time-lapsed manner to estimate the growth rate and also monitor its quality visually. The grown crystal was subjected to different characterizations in order to confirm the phase of the grown crystal, its crystalline perfection and optical properties. The X-ray diffraction confirmed the phase of the crystal. The rocking curve recorded using high resolution X-ray diffraction (HRXRD) technique reveals that the crystal grown using conventional slow cooling method has internal gain boundaries whereas that grown by unidirectional technique has high degree of crystalline perfection. The bonding environment present in the crystal was characterized by FTIR spectroscopy where vibrational frequencies of the different functional groups present were identified. The optical quality of the crystal was characterized using UV-vis-NIR spectrophotometer and Mach-Zehnder interferometer. The nonlinear optical response of the crystal was measured using Kurtz-Perry method and found to be 1.4 times that of a KDP crystal.

  20. Self-assembled supramolecular structure of 1-methyl piperazinium 4-nitrophenolate 4-nitrophenol monohydrate single crystal: Synthesis, growth, thermal and photo physical properties

    Science.gov (United States)

    Nagapandiselvi, P.; Baby, C.; Gopalakrishnan, R.

    2015-08-01

    A new photoactive organic crystal, 1-methyl piperazinium 4-nitrophenolate-4-nitrophenol monohydrate (MP4NPM) has been synthesised at 35 °C. Good quality single crystals of MP4NPM have successfully been grown by slow evaporation solution growth technique. Single crystal X-ray diffraction analysis shows that MP4NPM belongs to monoclinic crystal system with space group P21/n. The molecular structure was further confirmed by modern spectroscopic techniques like FT-NMR (both 1D and 2D), FT-IR, UV-Vis-NIR and fluorescence. The UV-Vis-NIR spectrum was performed to understand the range of optical transparency and the results showed its suitability for nonlinear optical applications. Fluorescence emission revealed that MP4NPM can serve as a photo active material. Thermal properties of MP4NPM were investigated using simultaneous TG-DSC analysis. Frequency and temperature dependent dielectric properties were studied in the frequency range 500 Hz-5 MHz and 40-50 °C, respectively. Vicker's microhardness measurements revealed that MP4NPM belongs to the category of soft material. Kurtz and Perry powder technique shows that MP4NPM has SHG efficiency 0.89 times that of potassium dihydrogen phosphate (KDP).

  1. [Antidotal effects of sulfhydryl compounds on acute poisonings by sodium ammonium dimethyl-2-(propane-1,3-dithiosulfate) monohydrate, nereistoxin and cartap].

    Science.gov (United States)

    Cao, B J; Chen, Z K; Chi, Z Q

    1990-03-01

    Sodium dimercaptopropanesulphonate (DMPS) and sodium dimercaptosuccinate (DMS) were discovered to be effective antidotes for acute poisoning of insecticides SCD [sodium ammonium dimethyl-2-(propane-1,3-dithiosulfate) monohydrate], nereistoxin (4-N,N-dimethylamino-1,2-dithiolane) and cartap (dihydronereistoxin dicarbamate). In mice, DMPS (250 mg/kg) or DMS (1000 mg/kg) ip 20 min before SCD increased LD50 of ig SCD from 97 to 374 or 251 mg/kg, respectively. The prophylactic effect of DMPS was better than that of DMS. Administration of DMPS prior to cartap increased LD50 of ig cartap from 130 to 375 mg/kg. The therapeutic effect of DMPS was also demonstrated in SCD-poisoned conscious rabbits. DMPS 62.5 mg/kg or DMS 500 mg/kg iv completely antagonized the neuromuscular blockade and respiratory depression caused by SCD, nereistoxin and cartap in anesthetized rabbits. The antagonism of SCD-induced neuromuscular blockade by cysteine (400 mg/kg, iv) was less effective and of shorter duration than that by DMPS and DMS. Dimercaprol 50 mg/kg im showed little effect on SCD-induced paralysis. The antagonistic actions of sulfhydryl compounds on neuromuscular blockade induced by these insecticides probably belong to chemical antagonism.

  2. A Study of the Monohydrate and Dihydrate Complexes of Perfluoropropionic Acid Using Chirped-Pulse Fourier Transform Microwave (CP-FTMW) Spectroscopy.

    Science.gov (United States)

    Grubbs, G S; Obenchain, Daniel A; Frank, Derek S; Novick, Stewart E; Cooke, S A; Serrato, Agapito; Lin, Wei

    2015-10-22

    This work reports the first known spectroscopic observation of the monohydrate and dihydrate complexes of perfluoropropionic acid (PFPA). The spectra have been observed using a chirped-pulse Fourier transform microwave (CP-FTMW) spectrometer in the 7750 to 14,250 MHz region. The structures of the species have been confirmed with the aid of ab initio quantum chemical calculations. Rotational constants A, B, and C have been determined and reported for both species along with centrifugal distortion constants ΔJ, ΔJK, ΔK, δJ, δK for H2O-PFPA and ΔJ, ΔJK, and δJ for (H2O)2-PFPA. Effects due to large amplitude motions were not observable in these experiments. Structures of the complexes have been determined using a combination of experimental second moment values and ab initio results. The complexation of the -OH of one or two water molecules has been found to occur in the plane of the carboxylic acid group forming a six- or eight-member ring.

  3. Surface aggregation of urinary proteins and aspartic acid-rich peptides on the faces of calcium oxalate monohydrate investigated by in situ force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Weaver, M L; Qiu, S R; Hoyer, J R; Casey, W H; Nancollas, G H; De Yoreo, J J

    2008-05-28

    The growth of calcium oxalate monohydrate in the presence of Tamm-Horsfall protein (THP), osteopontin (OPN), and the 27-residue synthetic peptides (DDDS){sub 6}DDD and (DDDG){sub 6}DDD [where D = aspartic acid and X = S (serine) or G (glycine)] was investigated via in situ atomic force microscopy (AFM). The results show that these three growth modulators create extensive deposits on the crystal faces. Depending on the modulator and crystal face, these deposits can occur as discrete aggregates, filamentary structures, or uniform coatings. These proteinaceous films can lead to either the inhibition or increase of the step speeds (with respect to the impurity-free system) depending on a range of factors that include peptide or protein concentration, supersaturation and ionic strength. While THP and the linear peptides act, respectively, to exclusively increase and inhibit growth on the (-101) face, both exhibit dual functionality on the (010) face, inhibiting growth at low supersaturation or high modulator concentration and accelerating growth at high supersaturation or low modulator concentration. Based on analyses of growth morphologies and dependencies of step speeds on supersaturation and protein or peptide concentration, we argue for a picture of growth modulation that accounts for the observations in terms of the strength of binding to the surfaces and steps and the interplay of electrostatic and solvent-induced forces at crystal surface.

  4. Studies on the Mechanism of Primary Nucleation of Ciprofloxacin Hydrochloride Monohydrate%一水盐酸环丙沙星初级成核机理的研究

    Institute of Scientific and Technical Information of China (English)

    王静康; 刘勇; 尹秋响

    2002-01-01

    A general expression for the relationship between induction period and supersaturation was developed based on polynuclear approach. Different mechanism of primary nucleation in solution can be illustrated by the expression. The results of induction period determined by laser scattering method shows that the crystallization of ciprofloxacin hydrochloride monohydrate in water/ethanol or aqueous solution is by the mechanism of primary nucleation followed by one-dimensional diffusion growth, and then one-dimensional continuous or "birth and spread"growth on crystal face. The growth mechanism on the crystal face is affected by temperature and solvent.

  5. Phase I pharmacokinetic and pharmacodynamic study of triciribine phosphate monohydrate, a small-molecule inhibitor of AKT phosphorylation, in adult subjects with solid tumors containing activated AKT.

    Science.gov (United States)

    Garrett, Christopher R; Coppola, Domenico; Wenham, Robert M; Cubitt, Christopher L; Neuger, Anthony M; Frost, Timothy J; Lush, Richard M; Sullivan, Daniel M; Cheng, Jin Q; Sebti, Saïd M

    2011-12-01

    Triciribine phosphate is a potent, small-molecule inhibitor of activation of all three isoforms of AKT in vitro. AKT is an intracellular protein that, when activated, leads to cellular division; it is dysregulated in a large number of malignancies, and constitutively activating AKT mutations are present in a minority of cancers. In this phase I study triciribine phosphate monohydrate (TCN-PM) was administered to subjects whose tumors displayed evidence of increased AKT phosphorylation (p-AKT) as measured by immunohistochemical analysis (IHC). TCN-PM was administered over 30 min on days 1, 8 and 15 of a 28-day cycle. Tumor biopsy specimens, collected before treatment and on day +15, were assessed for p-AKT by IHC and western blot analyses. Nineteen subjects were enrolled; 13 received at least one cycle of therapy, and a total of 34 complete cycles were delivered. One subject was treated at the 45 mg/m(2) dose before the study was closed due to its primary objective having been met. No dose-limiting toxic effects were observed. Modest decreases in tumor p-AKT following therapy with TCN-PM were observed at the 35 mg/m(2) and 45 mg/m(2) dose levels, although definitive conclusions were limited by the small sample size. These preliminary data suggest that treatment with TCN-PM inhibits tumor p-AKT at doses that were tolerable. Although single agent activity was not observed in this enriched population, further combination studies of TCN-PM with other signal transduction pathway inhibitors in solid tumors is warranted.

  6. Synthesis, growth, structural, spectral, thermal and microhardness studies of a new hydrogen bonded organic nonlinear optical material: L-valinium p-toluenesulfonate monohydrate (LVPT)

    Science.gov (United States)

    Suresh, M.; Bahadur, S. Asath; Athimoolam, S.

    2016-05-01

    A new organic hydrogen bonded material, L-valinium p-toluenesulfonate monohydrate (LVPT), was synthesized and grown as a single crystal by slow evaporation solution growth technique with the dimension of 29 × 7 × 4 mm3. A good X-ray quality single crystal was selected from the grown crop and used for single crystal diffraction study. It reveals that the compound crystallized in a non-centrosymmetric monoclinic space group P21 with two set of molecules in unit cell. The plane of the carboxyl group of the cation is making dihedral angle of 85.4(1)° with the plane of the aromatic ring of the anion. The crystal packing features intricate three dimensional hydrogen bonding network through chain and ring motifs. These hydrogen bonded motifs are observed at x = 0 or 1 and aromatic rings of the cations are stacked at x = 1/2 leading to alternate hydrophilic and hydrophobic layers, respectively, along a-axis of the unit cell. Fourier transform infrared (FTIR) and Raman (FT-Raman) spectral studies have been performed to identify the functional groups. The optical transmittance and the lower cutoff wavelength of the LVPT have been identified by UV-Vis absorption studies. Second harmonic generation test using a laser with wavelength of 1064 nm confirms the nonlinear optical efficiency of the sample as 1.5 greater than KDP. The thermal and mechanical properties of the sample were examined by TG/DTA and Vicker's microhardness tests, respectively. Further, the solid state properties were calculated and found to be better than the known nonlinear optical material KDP.

  7. Reinjury risk of nano-calcium oxalate monohydrate and calcium oxalate dihydrate crystals on injured renal epithelial cells: aggravation of crystal adhesion and aggregation

    Science.gov (United States)

    Gan, Qiong-Zhi; Sun, Xin-Yuan; Bhadja, Poonam; Yao, Xiu-Qiong; Ouyang, Jian-Ming

    2016-01-01

    Background Renal epithelial cell injury facilitates crystal adhesion to cell surface and serves as a key step in renal stone formation. However, the effects of cell injury on the adhesion of nano-calcium oxalate crystals and the nano-crystal-induced reinjury risk of injured cells remain unclear. Methods African green monkey renal epithelial (Vero) cells were injured with H2O2 to establish a cell injury model. Cell viability, superoxide dismutase (SOD) activity, malonaldehyde (MDA) content, propidium iodide staining, hematoxylin–eosin staining, reactive oxygen species production, and mitochondrial membrane potential (Δψm) were determined to examine cell injury during adhesion. Changes in the surface structure of H2O2-injured cells were assessed through atomic force microscopy. The altered expression of hyaluronan during adhesion was examined through laser scanning confocal microscopy. The adhesion of nano-calcium oxalate monohydrate (COM) and calcium oxalate dihydrate (COD) crystals to Vero cells was observed through scanning electron microscopy. Nano-COM and COD binding was quantitatively determined through inductively coupled plasma emission spectrometry. Results The expression of hyaluronan on the cell surface was increased during wound healing because of Vero cell injury. The structure and function of the cell membrane were also altered by cell injury; thus, nano-crystal adhesion occurred. The ability of nano-COM to adhere to the injured Vero cells was higher than that of nano-COD crystals. The cell viability, SOD activity, and Δψm decreased when nano-crystals attached to the cell surface. By contrast, the MDA content, reactive oxygen species production, and cell death rate increased. Conclusion Cell injury contributes to crystal adhesion to Vero cell surface. The attached nano-COM and COD crystals can aggravate Vero cell injury. As a consequence, crystal adhesion and aggregation are enhanced. These findings provide further insights into kidney stone

  8. Phase matching, X-Ray topography, optical and thermal analysis of L-alanine cadmium chloride monohydrate: a nonlinear optical material

    Science.gov (United States)

    Krishna, Anuj; Vijayan, N.; Riscob, B.; Gour, B. S.; Haranath, D.; Philip, J.; Verma, S.; Jayalakshmy, M. S.; Bhagavannarayana, G.; Halder, S. K.

    2014-03-01

    A potential semiorganic nonlinear optical material, L-alanine cadmium chloride monohydrate has been successfully synthesised and single crystals have been grown by slow evaporation solution growth technique at room temperature by using double distilled water as the solvent. The lattice dimensions of the grown crystal have been analysed by adopting powder X-ray diffraction technique and found that it crystallised in monoclinic system with space group C2. The crystalline perfection of the as-grown crystal has been assessed by high resolution X-ray diffraction and X-ray topography techniques and observed that the quality of the grown specimen is reasonably good. Its optical properties were examined by UV-Vis and photoluminescence techniques and found that there is no absorption in the entire visible range. Its functional groups were identified from FT-Raman and observed that there is no incorporation of other impurities during crystallisation. Its relative second harmonic generation efficiency has been tested with different particle size by Kurtz powder technique and found that within the coherence length the title compound is phase matchable. Its various thermal properties like thermal conductivity, specific heat, thermal effusivity, etc. have been evaluated by photopyroelectric technique and compared with other organic and inorganic materials. To confirm its piezoelectric response, its piezoelectric charge coefficient was measured using piezometer and found low. Its optical homogeneity as well as birefringence measurement of the grown specimen has been carried out by interferometric technique. The surface defects of the grown LACCM single crystal were analysed with etching at room temperature using water as an etchant.

  9. Effects of creatine monohydrate supplementation on exercise-induced apoptosis in athletes: A randomized, double-blind, and placebo-controlled study

    Directory of Open Access Journals (Sweden)

    Rahman Rahimi

    2015-01-01

    Full Text Available Background: Creatine monohydrate (CrM has been shown to be beneficial to health due to its antioxidant potential. Strenuous exercise is associated with oxidative stress, which could lead to apoptosis. We investigated the ability of CrM in amelioration of apoptosis induced by incremental aerobic exercise (AE to exhaustion in young athletes. Materials and Methods: In a placebo-controlled, double-blind, randomized, parallel study, 31 young athletes (age 19.52 ± 2.75 years, body mass 79.24 ± 16.13 kg, height 1.73 ± 6.49 m, body fat 16.37% ± 5.92% were randomly assigned to CrM (4 × 5 g/day, n = 15 or placebo (PL: 4 × 5 g/day of maltodextrine powder; n = 16 to investigate the effect of 7 days CrM on serum p53 and insulin-like growth factor-1 (IGF-1 concentration after acute incremental AE test to exhaustion. Subjects performed AE before (test 1 and after 7 days of supplementation (test 2. Results: Before supplementation, AE to exhaustion induced a significant increase in serum p53 and IGF-1 concentrations at both CrM and PL groups (P 0.05. Conclusion: Our results suggest that supplementation with CrM prevents apoptosis, as measured by decreases in p53 concentration, induced by AE to exhaustion in young athletes. However, CrM had no effect on IGF-1 concentration after AE to exhaustion in young athletes.

  10. Bulk crystal growth, optical, mechanical and ferroelectric properties of new semiorganic nonlinear optical and piezoelectric Lithium nitrate monohydrate oxalate single crystal

    Science.gov (United States)

    Dalal, Jyoti; Kumar, Binay

    2016-01-01

    New semiorganic nonlinear optical single crystals of Lithium nitrate oxalate monohydrate (LNO) were grown by slow evaporation solution technique. Single crystal X-ray diffraction study indicated that LNO crystal belongs to the triclinic system with space group P1. Various functional groups present in the material were identified by FTIR and Raman analysis. UV-vis study showed the high transparency of crystals with a wide band gap 5.01 eV. Various Optical constants i.e. Urbach energy (Eu), extinction coefficient (K), refractive index, optical conductivity, electric susceptibility with real and imaginary parts of dielectric constant were calculated using the transmittance data which have applications in optoelectronic devices. A sharp emission peak was found at 438 nm in photoluminescence measurement, which revealed suitability of crystal for fabricating violet lasers. In dielectric studies, a peak has been observed at 33 °C which is due to ferroelectric to paraelectric phase transition. Piezoelectric charge coefficients (d33 = 9.2 pC/N and g33) have been calculated, which make it a suitable for piezoelectric devices applications. In ferroelectric studies, a saturated loop was found in which the values of coercive field and remnant polarization were found to be 2.18 kV/cm and 0.39 μC/cm2, respectively. Thermal behavior was studied by TGA and DSC studies. The relative SHG efficiency of LNO was found to be 1.2 times that of KDP crystal. In microhardness study, Meyer's index value was found to be 1.78 which revealed its soft nature. These optical, dielectric, piezoelectric, ferroelectric, mechanical and non-linear optical properties of grown crystal establish the usefulness of this material for optoelectronics, non-volatile memory and piezoelectric devices applications.

  11. In vitro degradation and cytocompatibility of dicalcium phosphate dihydrate cements prepared using the monocalcium phosphate monohydrate/hydroxyapatite system reveals rapid conversion to HA as a key mechanism.

    Science.gov (United States)

    Alge, Daniel L; Goebel, W Scott; Chu, Tien-Min Gabriel

    2012-04-01

    We previously showed that dicalcium phosphate dihydrate (DCPD) cements can be prepared using monocalcium phosphate monohydrate (MCPM) and hydroxyapatite (HA). In this study, we have characterized the degradation properties and biocompatibility of these novel cements. To study the degradation properties, cements were prepared using MCPM:HA molar ratios of 4:1, 2:1, 2:3, and 2:5. Degradation was evaluated in vitro by static soaking in PBS, and changes in pH, mass, compressive strength, and composition were monitored. Conversion of DCPD to HA was noted in the 4:1 group, which initially consisted of pure DCPD. However, the 2:1 group, which initially consisted of DCPD and an intermediate amount of unreacted HA, underwent rapid conversion to HA associated with significantly greater pH drop and mass loss as well as a complete loss of mechanical integrity. On the basis of these results, we directly compared the cytocompatibility of 2:1 MCPM:HA cements to DCPD cements prepared with an equivalent percent molar excess of β-tricalcium phosphate (β-TCP) using an in vitro cell viability assay. Viability of cells co-cultured with 2:1 MCPM:HA cements was significantly reduced after just 48 h, while viability of cells cultured with the β-TCP-based cements was no different from control cells. In conclusion, this study demonstrates that conversion to HA plays an important role in the degradation of DCPD cements prepared with the MCPM/HA system, affecting both physical properties and cytocompatibility. These results could have important clinical implications for MCPM/HA cements.

  12. Compatibility of cholecalciferol, haloperidol, imipramine hydrochloride, levodopa/carbidopa, lorazepam, minocycline hydrochloride, tacrolimus monohydrate, terbinafine, tramadol hydrochloride and valsartan in SyrSpend SF PH4 oral suspensions.

    Science.gov (United States)

    Polonini, H C; Silva, S L; Cunha, C N; Brandão, M A F; Ferreira, A O

    2016-04-01

    A challenge with compounding oral liquid formulations is the limited availability of data to support the physical, chemical and microbiological stability of the formulation. This poses a patient safety concern and a risk for medication errors. The objective of this study was to evaluate the compatibility of the following active pharmaceutical ingredients (APIs) in 10 oral suspensions, using SyrSpend SF PH4 (liquid) as the suspending vehicle: cholecalciferol 50,000 IU/mL, haloperidol 0.5 mg/mL, imipramine hydrochloride 5.0 mg/mL, levodopa/carbidopa 5.0/1.25 mg/mL, lorazepam 1.0 mg/mL, minocycline hydrochloride 10.0 mg/mL, tacrolimus monohydrate 1.0 mg/mL, terbinafine 25.0 mg/mL, tramadol hydrochloride 10.0 mg/mL and valsartan 4.0 mg/mL. The suspensions were stored both refrigerated (2 - 8 degrees C) and at controlled room temperature (20 - 25 degrees C). This is the first stability study for these APIs in SyrSpend SF PH4 (liquid). Further, the stability of haloperidol,ilmipramine hydrochloride, minocycline, and valsartan in oral suspension has not been previously reported in the literature. Compatibility was assessed by measuring percent recovery at varying time points throughout a 90 days period. Quantification of the APIs was performed by high performance liquid chromatography (HPLC-UV). Given the percentage of recovery of the APIs within the suspensions, the beyond-use date of the final preparations was found to be at least 90 days for most suspensions both refrigerated and at room temperature. Exceptions were: Minocycline hydrochloride at both storage temperatures (60 days), levodopa/carbidopa at room temperature (30 days), and lorazepam at room temperature (60 days). This suggests that compounded suspensions of APIs from different pharmacological classes in SyrSpend SF PH4 (liquid) are stable.

  13. Phase matching, X-Ray topography, optical and thermal analysis of L-alanine cadmium chloride monohydrate: a nonlinear optical material

    Energy Technology Data Exchange (ETDEWEB)

    Krishna, Anuj; Vijayan, N.; Haranath, D.; Bhagavannarayana, G.; Halder, S.K. [CSIR - National Physical Laboratory, New Delhi (India); Riscob, B. [CSIR - National Physical Laboratory, New Delhi (India); Institute of Plasma Research, Bhat, Gandhinagar (India); Gour, B.S. [Rajiv Gandhi Proudyogiki Vishwavidyalaya, Bhopal (India); Philip, J.; Jayalakshmy, M.S. [Cochin University of Science and Technology, Cochin (India); Verma, S. [Raja Ramanna Centre for Advanced Technology, Laser Materials Development and Devices Division, Indore (India)

    2014-03-15

    A potential semiorganic nonlinear optical material, L-alanine cadmium chloride monohydrate has been successfully synthesised and single crystals have been grown by slow evaporation solution growth technique at room temperature by using double distilled water as the solvent. The lattice dimensions of the grown crystal have been analysed by adopting powder X-ray diffraction technique and found that it crystallised in monoclinic system with space group C2. The crystalline perfection of the as-grown crystal has been assessed by high resolution X-ray diffraction and X-ray topography techniques and observed that the quality of the grown specimen is reasonably good. Its optical properties were examined by UV-Vis and photoluminescence techniques and found that there is no absorption in the entire visible range. Its functional groups were identified from FT-Raman and observed that there is no incorporation of other impurities during crystallisation. Its relative second harmonic generation efficiency has been tested with different particle size by Kurtz powder technique and found that within the coherence length the title compound is phase matchable. Its various thermal properties like thermal conductivity, specific heat, thermal effusivity, etc. have been evaluated by photopyroelectric technique and compared with other organic and inorganic materials. To confirm its piezoelectric response, its piezoelectric charge coefficient was measured using piezometer and found low. Its optical homogeneity as well as birefringence measurement of the grown specimen has been carried out by interferometric technique. The surface defects of the grown LACCM single crystal were analysed with etching at room temperature using water as an etchant. (orig.)

  14. Investigation on structural, optical, thermal, mechanical and dielectric properties of L-proline cadmium chloride monohydrate single crystals: An efficient NLO material

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Preeti; Hasmuddin, Mohd [Crystal Growth and XRD Lab, Department of Physics, Jamia Millia Islamia, New Delhi 110 025 (India); Shakir, Mohd [Crystal Growth and XRD Lab, Department of Physics, Jamia Millia Islamia, New Delhi 110 025 (India); CSIR-National Physical Laboratory, New Delhi 110 012 (India); Department of Physics, ARSD College, University of Delhi, New Delhi 110021 (India); Vijayan, N. [Department of Physics, Kakatiya University, Warangal 506 009 (India); Abdullah, M.M. [Crystal Growth and XRD Lab, Department of Physics, Jamia Millia Islamia, New Delhi 110 025 (India); Advanced Materials and Nano-research Centre (AMNC), Faculty of Science and Arts, Najran University, P.O. Box-1988, Najran 11001 (Saudi Arabia); Ganesh, V. [Department of Physics, Kakatiya University, Warangal 506 009 (India); Wahab, M.A., E-mail: aries.pre84@gmail.com [Crystal Growth and XRD Lab, Department of Physics, Jamia Millia Islamia, New Delhi 110 025 (India)

    2013-10-01

    In the present work, we have grown single crystals of L-proline cadmium chloride monohydrate (LPCCM) by slow evaporation solution technique (SEST) at room temperature and recorded their live growth kinetics with the help of inverted microscope. Crystal size at various stages of growth and its corresponding morphology was also recorded. Powder X-ray diffraction (PXRD) analysis of LPCCM single crystals confirmed the orthorhombic structure. Respective values of crystallite size, strain and dislocation density have been calculated using PXRD data. Metal complex coordination of the single crystal is studied by FTIR spectroscopic. The optical properties of the grown crystals were investigated through UV–VIS spectroscopic studies and shows that the crystals have very low absorption in entire characterized wavelength range 200–800 nm. The optical band gap was calculated and found to be ∼5.6 eV. Optical constants of the material is determined by theoretical calculations. The chemical etching study was also carried out to study the density of defects in the grown crystals. The photoluminous excitation and emission spectra and thermal property by TGA/DTA curve were recorded. Further, the mechanical properties have been studied using Vicker's microhardness tester as well as many parameters such as fracture toughness (K{sub c}), Brittleness index (B{sub i}) and yield strength (σ{sub ν}) are presented. Dielectric studies have been carried out with varying frequency and temperatures. - Highlights: • The morphology of LPCCM crystal was observed during growth under inverted microscope. • Observation also shows defects also grows with the growth of crystal. • Positive temperature coefficient is observed. • The optical study shows its suitability for photonics and optical applications.

  15. Creatine monohydrate supplementation for 10 weeks mediates neuroprotection and improves learning/memory following neonatal hypoxia ischemia encephalopathy in female albino mice.

    Science.gov (United States)

    Allah Yar, Razia; Akbar, Atif; Iqbal, Furhan

    2015-01-21

    Currently there are no uniform standard treatments for newborn suffering from cerebral hypoxia-ischemia (HI) and to find new and effective strategies for treating the HI injury remains a key direction for future research. Present study was designed to demonstrate that optimal dose (1 or 3%) of creatine monohydrate (Cr) for the treatment of neonatal HI in female albino mice. On postnatal day 10, animals were subjected to left carotid artery ligation followed by 8% hypoxia for 25 minutes. Following weaning on postnatal day 20, mice were divided into three treatments on the basis of diet supplementation (Normal rodent diet, 1% and 3% creatine supplemented diet) for 10 week. A battery of neurological tests (Rota rod, open field and Morris water maze) was used to demonstrate effect of Cr supplementation on neurofunction and infarct size following HI. Open field test results indicated that Cr supplementation had significantly improved locomotory and exploratory behavior in subjects. It was observed that Cr treated mice showed better neuromuscular coordination (rota rod) and improved spatial memory (Morris Water Maze test). A significant affect of creatine supplementation in reducing infarct size was also observed. Post hoc analysis of post hoc multiple comparisons revealed that mice supplemented with 3% Cr for 10 weeks performed better during Morris water maze test while 1% Cr supplementation improved the exploratory behavior and gain in body weight than control group indicating that Cr supplementation has the potential to improve the neurofunction following neonatal brain damage. This article is part of a Special Issue entitled SI: Brain and Memory.

  16. A buffered form of creatine does not promote greater changes in muscle creatine content, body composition, or training adaptations than creatine monohydrate

    Directory of Open Access Journals (Sweden)

    Jagim Andrew R

    2012-09-01

    Full Text Available Abstract Background Creatine monohydrate (CrM has been consistently reported to increase muscle creatine content and improve high-intensity exercise capacity. However, a number of different forms of creatine have been purported to be more efficacious than CrM. The purpose of this study was to determine if a buffered creatine monohydrate (KA that has been purported to promote greater creatine retention and training adaptations with fewer side effects at lower doses is more efficacious than CrM supplementation in resistance-trained individuals. Methods In a double-blind manner, 36 resistance-trained participants (20.2 ± 2 years, 181 ± 7 cm, 82.1 ± 12 kg, and 14.7 ± 5% body fat were randomly assigned to supplement their diet with CrM (Creapure® AlzChem AG, Trostberg, Germany at normal loading (4 x 5 g/d for 7-days and maintenance (5 g/d for 21-days doses; KA (Kre-Alkalyn®, All American Pharmaceutical, Billings, MT, USA at manufacturer’s recommended doses (KA-L, 1.5 g/d for 28-days; or, KA with equivalent loading (4 x 5 g/d for 7-days and maintenance (5 g/d doses of CrM (KA-H. Participants were asked to maintain their current training programs and record all workouts. Muscle biopsies from the vastus lateralis, fasting blood samples, body weight, DEXA determined body composition, and Wingate Anaerobic Capacity (WAC tests were performed at 0, 7, and 28-days while 1RM strength tests were performed at 0 and 28-days. Data were analyzed by a repeated measures multivariate analysis of variance (MANOVA and are presented as mean ± SD changes from baseline after 7 and 28-days, respectively. Results Muscle free creatine content obtained in a subgroup of 25 participants increased in all groups over time (1.4 ± 20.7 and 11.9 ± 24.0 mmol/kg DW, p = 0.03 after 7 and 28-days, respectively, with no significant differences among groups (KA-L −7.9 ± 22.3, 4.7 ± 27.0; KA-H 1.0 ± 12.8, 9.1

  17. Synthesis and Crystal Structure of 5-[(1H-1,2,4-Triazol-1- yl)methyl]-4-(2,3-dimethoxybenzylideneamino)-2- 2H-1,2,4-triazole-3(4H)-thione Monohydrate

    Institute of Scientific and Technical Information of China (English)

    XU Liang-Zhong; SHANG Yu-Qing; YU Guan-Ping; LI Kai; SI Guo-Dong

    2006-01-01

    The title compound 5-[(1H-1,2,4-triazol-1-yl)methyl]-4-(2,3-dimethoxy-benzyli- deneamino)- 2H-1,2,4-triazole-3(4H)-thione monohydrate 4 has been synthesized by the treatment of 4-amino-3-(1,2,4-triazol-1-yl)-1H-1,2,4-triazole-5(4H)-thione 3 with 2,3-dimethoxybenzaldehyde. It crystallizes as a monohydrate in the triclinic system, space group P-1 with a = 8.147(2), b = 10.820(2), c = 10.835(2) (A), α = 73.770(6), β = 84.916(7), γ = 70.679(6)°, C14H17N7O3S, Mr = 363.41, V = 865.4(2) (A)3, Z = 2, Dc = 1.395 g/cm3, F(000) = 380, μ = 0.217 mm-1, the final R = 0.0400 and wR = 0.0975 for 3454 unique reflections. The dihedral angles made by the thione-substituted triazole ring with the other triazole ring and benzene ring are 74.92(3) and 14.81(2)°, respectively. There are some weak hydrogen bonds and C-H…π supramolecular interactions in the lattice, forming a three-dimensional network, which stabilizes the crystal structure.

  18. Reinjury risk of nano-calcium oxalate monohydrate and calcium oxalate dihydrate crystals on injured renal epithelial cells: aggravation of crystal adhesion and aggregation

    Directory of Open Access Journals (Sweden)

    Gan QZ

    2016-06-01

    Full Text Available Qiong-Zhi Gan,1,2 Xin-Yuan Sun,1,2 Poonam Bhadja,1,2 Xiu-Qiong Yao,1,2 Jian-Ming Ouyang1,2 1Department of Chemistry, Jinan University, Guangzhou, People’s Republic of China; 2Institute of Biomineralization and Lithiasis Research, Jinan University, Guangzhou, People’s Republic of China Background: Renal epithelial cell injury facilitates crystal adhesion to cell surface and serves as a key step in renal stone formation. However, the effects of cell injury on the adhesion of nano-calcium oxalate crystals and the nano-crystal-induced reinjury risk of injured cells remain unclear.Methods: African green monkey renal epithelial (Vero cells were injured with H2O2 to establish a cell injury model. Cell viability, superoxide dismutase (SOD activity, malonaldehyde (MDA content, propidium iodide staining, hematoxylin–eosin staining, reactive oxygen species production, and mitochondrial membrane potential (ΔΨm were determined to examine cell injury during adhesion. Changes in the surface structure of H2O2-injured cells were assessed through atomic force microscopy. The altered expression of hyaluronan during adhesion was examined through laser scanning confocal microscopy. The adhesion of nano-calcium oxalate monohydrate (COM and calcium oxalate dihydrate (COD crystals to Vero cells was observed through scanning electron microscopy. Nano-COM and COD binding was quantitatively determined through inductively coupled plasma emission spectrometry.Results: The expression of hyaluronan on the cell surface was increased during wound healing because of Vero cell injury. The structure and function of the cell membrane were also altered by cell injury; thus, nano-crystal adhesion occurred. The ability of nano-COM to adhere to the injured Vero cells was higher than that of nano-COD crystals. The cell viability, SOD activity, and ΔΨm decreased when nano-crystals attached to the cell surface. By contrast, the MDA content, reactive oxygen species production

  19. Prevention of acute exacerbations of chronic obstructive bronchitis with carbocysteine lysine salt monohydrate: a multicenter, double-blind, placebo-controlled trial.

    Science.gov (United States)

    Allegra, L; Cordaro, C I; Grassi, C

    1996-01-01

    The efficacy and safety of carbocysteine lysine salt monohydrate (SCMC-Lys) in the prevention of acute exacerbations associated with chronic obstructive bronchitis were evaluated in a multicenter double-blind, placebo-controlled, parallel group trial in 662 outpatients. After a 1-month run-in period, patients were randomized to three groups and assigned to receive one of the following oral treatments: continuous SCMC-Lys 2.7 g once daily, intermittent SCMC-Lys at the same dosage (1-week courses alternating with 1-week intervals on placebo) or placebo. Each treatment lasted for 6 months and spanned the cooler months of the year. Evaluation was based on a daily recording of relevant clinical symptoms and signs and subsequent evaluation of the collected data by three blinded independent physicians. A total of 146 patients (23%) failed to complete the 6-month treatment (mostly due to difficulties in complying with protocol requirements), without clear-cut differences in the dropout rate in the three groups. An intention-to-treat analysis revealed that the incidence of patients without exacerbations in the group assigned to continuous SCMC-Lys treatment was significantly higher than in the placebo-treated group (p < 0.001). The total number of patients with at least one exacerbation was 66 (29.6%) in the group treated with continuous SCMC-Lys compared with 100 (45.9%) with placebo. In the former group the time between initiation of treatment and first exacerbation was significantly prolonged. The average number of days with acute respiratory illness was significantly decreased in the group receiving continuous SCMC-Lys compared with the group receiving placebo, and this was associated with a significant reduction in the antibiotic consumption during the trial period. In patients assigned to intermittent treatment, results of the assessed endpoints did not differ significantly from those observed in the placebo group. No serious adverse effects were reported. It is

  20. Evaluation of the effects of Citrus sinensis seed oil on blood glucose, lipid profile and liver enzymes in rats injected with alloxan monohydrate

    Institute of Scientific and Technical Information of China (English)

    Chilaka K.C; Ifediba E.C; Ogamba J.O

    2015-01-01

    Objective: To evaluate the effects of Citrus sinensis seed oil on blood glucose, lipid profile and some liver enzymes activities in alloxan induced diabetic rats.Methods:About 120 mg/kg body weight alloxan monohydrate was injected intraperitoneally into 18 adult male albino rats weighing 180-200 g, which has been acclimatized in our laboratory for two weeks. Approximately 72 h after the alloxan injection, the rat became hyperglycaemic with blood glucose above 200 mg/dL. The diabetic rats were randomly assigned into three diabetic and one control groups of six rats each: normal control, diabetic treated with 1000 mg/kg body weight of emulsified seed oil; diabetic control, diabetic treated with 150 mg/kg body weight of metformin hydrochloride. Both controls received weight-checked solution of 4.8% v/v Tween-80 in distilled water. All injections in all groups were done intraperitoneally once daily for 28 d. The blood glucose estimation was done every week, with one touch glucometer as well as the weight checked with animal weighing balance. Lipid profiles and some liver enzymes activities (AST, ALT and ALP) were analysed using test kits and spectrophotometer. Data obtained were analyzed using One way ANOVA and post hoc test done using graph pad prism-version 6. Results: The results of this study indicated that Citrus sinensis seed oil was able to reduce blood glucose significantly (P<0.001) in the early weeks of the study when compared with both the diabetic control group and the metformin-treated group. The seed oil significantly lowered serum triglyceride, the serum LDL-cholesterol, total cholesterol and VLDL-cholesterol; the activities of all the liver enzymes assayed (P<0.05) but significantly increased the HDL-cholesterol in the diabetic oil-treated rats as compared to diabetic control (P<0.05). Conclusions: However, further studies need to be carried out to show its mechanism of action and to isolate the active ingredient in the Citrus sinensis seed oil that is

  1. EPR study of gamma irradiated N-methyl taurine (C 3H 9NO 3S) and sodium hydrogen sulphate monohydrate (NaHSO 3·H 2O) single crystals

    Science.gov (United States)

    Yıldırım, İlkay; Karabulut, Bünyamin

    2011-03-01

    EPR study of gamma irradiated C 3H 9NO 3S and NaHSO 3.H 2O single crystals have been carried out at room temperature. There is one site for the radicals in C 3H 9NO 3S and two magnetically distinct sites for the radicals in NaHSO 3. The observed lines in the EPR spectra have been attributed to the species of SO3- and RH radicals for N-methyl taurine, and to the SO3- and OH radicals for sodium hydrogen sulfate monohydrate single crystals. The principal values of the g for SO3-, the hyperfine values of RH and OH proton splitting have been calculated and discussed.

  2. Diastereoisomeric β-ethyl aspartate-cobalt(III) complexes: Λ(+)578- and Δ(-)578-bis(ethane-1,2-diamine)[β-ethyl (S)-aspartato]cobalt(III) bis(perchlorate) monohydrate.

    Science.gov (United States)

    Hammershøi, Anders; Schau-Magnussen, Magnus; Bendix, Jesper; Mølgaard, Anne

    2010-11-01

    The structures of the diastereoisomers Λ(+)(578)-, (I), and Δ(-)(578)-bis(ethane-1,2-diamine)[β-ethyl (S)-aspartato-κ(2)N,O(1)]cobalt(III) bis(perchlorate) monohydrate, (II), both [Co(C(6)H(10)N(2)O(4))(C(2)H(8)N(2))(2)](ClO(4))(2)·H(2)O, are compared. In both structures, the ester group of the amino acid side chain is engaged only in intramolecular hydrogen bonding to coordinated amine groups. This interaction is stronger in (I) and correlates with previously observed diastereoisomeric equilibrium ratios for related metal complex systems in aqueous media. The two perchlorate anions of (II) are located on twofold axes. Both perchlorates in (I) and one of the perchlorates in (II) are affected by disorder. Both structures exhibit extensive three-dimensional hydrogen-bonding networks.

  3. An experimental and DFT study of a disulfide-linked Schiff base: Synthesis, characterization and crystal structure of bis (3-methoxy-salicylidene-2-aminophenyl) disulfide in its anhydrous and monohydrate forms

    Science.gov (United States)

    Ferraresi-Curotto, Verónica; Echeverría, Gustavo A.; Piro, Oscar E.; Pis-Diez, Reinaldo; González-Baró, Ana C.

    2014-01-01

    A detailed structural and spectroscopic study of the disulfide Schiff base obtained from condensation of 2-aminothiophenol and o-vanillin is reported. It includes the analyses of the anhydrous and monohydrate forms of the title compound. Structures of both solids were resolved by X-ray diffraction methods. A comparison between experimental and theoretical results is presented. The conformational space was searched and geometries were optimized both in gas phase and including solvent effects. Vibrational (IR and Raman) and electronic spectra were measured and assigned with the help of computational methods based on the Density Functional Theory. Calculated MEP-derived atomic charges were calculated to predict coordination sites for metal complexes formation.

  4. (−)-Sparteinium tetrachloridozincate monohydrate

    OpenAIRE

    Sylvain Bernès; René Gutiérrez; Guadalupe Hernández-Téllez; Gloria E. Moreno

    2016-01-01

    The title ionic compound, (C15H28N2)[ZnCl4]·H2O, is isostructural with the CuII analogue published previously [Lee et al. (2004). Bull. Korean Chem. Soc. 25, 823–828; Jasiewicz et al. (2006). J. Mol. Struct. 794, 311–319]. The [ZnCl4]2− anion is, however, much more close to the tetrahedral conformation than the [CuCl4]2− ion. In the tetrachloridozincate anion, the Cl—Zn—Cl angles are in the range 103.57 (3)–116.81 (3)°.

  5. 4-Aminopyridinium-3-sulfonate monohydrate

    Directory of Open Access Journals (Sweden)

    Zhi-Biao Zhu

    2011-02-01

    Full Text Available The reaction of 4-aminopyridine and oleum yielded the title hydrated zwitterion, C5H6N2O3S·H2O. There are two formula units in the asymmetric unit. The H and non-H atoms of both zwitterions lie on a mirror plane except for one sulfonate O atom. The water molecules are also situated on a mirror plane. In the crystal, the zwitterions and water molecules are linked by O—H...O and N—H...O hydrogen bonds, generating a three-dimensional network.

  6. 1-Azaniumylcyclobutane-1-carboxylate monohydrate

    Directory of Open Access Journals (Sweden)

    Ray J. Butcher

    2014-02-01

    Full Text Available In the title compound, C5H9NO2·H2O, the amino acid is in the usual zwitterionic form involving the α-carboxylate group. The cyclobutane backbone of the amino acid is disordered over two conformations, with occupancies of 0.882 (7 and 0.118 (7. In the crystal, N—H...O and O—H...O hydrogen bonds link the zwitterions [with the water molecule involved as both acceptor (with the NH3+ and donor (through a single carboxylate O from two different aminocyclobutane carboxylate moities], resulting in a two-dimensional layered structure lying parallel to (100.

  7. n-Dodecylammonium bromide monohydrate

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    Wenyan Dan

    2010-04-01

    Full Text Available In the title compound, C12H28N+·Br−·H2O, the ionic pairs formed by n-dodecylammonium cations and bromide anions are arranged into thick layers; these layers are linked in a nearly perpendicular fashion [the angle between the layers is 85.84 (5°] by hydrogen-bonding interactions involving the water molecules. The methylene part of the alkyl chain in the cation adopts an all-trans conformation. In the crystal structure, molecules are linked by intermolecular N—H...Br, O—H...Br and N—H...O hydrogen bonds.

  8. 2-Amino-4-nitrophenol monohydrate

    Directory of Open Access Journals (Sweden)

    Orhan Büyükgüngör

    2010-10-01

    Full Text Available The title compound, C6H6N2O3·H2O, crystallizes with two formula units in the asymmetric unit. The molecules are essentially planar with the nitro groups twisted slightly out of the ring planes [maximum deviations from the ring plane of 0.13 (2 and 0.22 (2 Å in the two molecules]. The respective O—N—C—C torsion angles are 6.0 (4 and 12.5 (4°. In the crystal structure, molecules are linked by intermolecular N—H...O, C—H...O, O—H...O and O—H...N interactions into a three-dimensional network.

  9. STUDIES ON THE THERMAL DECOMPOSITION OF POTASSIUM HYDROGEN OXALATE MONOHYDRATE BY COMBINED THERMAL ANALYSIS AND GAS CHROMATOGRAPHY%热分析与气相色谱联用研究一水合草酸氢钾

    Institute of Scientific and Technical Information of China (English)

    杜廷发; 张世进

    1999-01-01

    The thermal decomposition of KHC2O4.H2O was investigated by means of discontinuous simultaneous techniques of thermal analysis and gas chromatography (TA-GC). In air and helium the decomposition of KHC2O4.H2O was initially a slow dehydration process of the monohydrate, followed by a rapid decomposition of KHC2O4 to K2C2O4 with the production of some gaseous products, O2 (initial stage of decomposition), CO, CO2 and H2O. The decomposition mechanism of KHC2O4 was discussed.%用热分析与气相色谱联用技术(TA-GC)研究KHC2O4·H2O的热分解表明,在空气和氦气当中,开始时缓慢分解,放出结晶水.接着KHC2O4快速分解成K2C2O4,并释放出一些气体产物:O2(分解初期)、CO、CO2和H2O.讨论了KHC2O4的分解机理.

  10. Catalytic activity of ruthenium(III) on the oxidation of an anticholinergic drug-atropine sulfate monohydrate by copper(III) periodate complex in aqueous alkaline medium - decarboxylation and free radical mechanism.

    Science.gov (United States)

    Byadagi, Kirthi S; Nandibewoor, Sharanappa T; Chimatadar, Shivamurti A

    2013-01-01

    Atropine sulfate monohydrate (ASM) is an anticholinergic drug, having a wide spectrum of activity. Hence, the kinetics of oxidation of ASM by diperiodatocuperate (DPC) in the presence of micro (10-6) amounts of Ru(III) catalyst has been investigated spectrophotometrically in aqueous alkaline medium at I = 0.50 mol dm-3. The reaction between DPC and ASM exhibits 1:2 stoichiometry (ASM:DPC) i. e., one mole of ASM require two moles of DPC to give products. The main oxidation products were confirmed by spectral studies. The reaction is first order with respect to [DPC] and [Ru(III)], while the order with respect to [ASM] and [OH-] was less than unity. The rates decreased with increase in periodate concentration. The reaction rates revealed that Ru(III) catalyzed reaction was about seven-fold faster than the uncatalyzed reaction. The catalytic constant (KC) was also determined at different temperatures. A plausible mechanism is proposed. The activation parameters with respect to slow step of the mechanism were calculated and the thermodynamic quantities were also determined. Kinetic experiments suggest that [Cu(H2IO6)(H2O)2] is the reactive Cu(III) species and [Ru(H2O)5OH]2+ is the reactive Ru(III) species.

  11. Crystal structure of 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-ylheptanoate 1,3-dihydroxy-2-(hydroxymethylpropan-2-aminium monohydrate: a new solid form of seratrodast

    Directory of Open Access Journals (Sweden)

    Benyong Lou

    2014-10-01

    Full Text Available In the title hydrated salt, C4H12NO3+·C22H25O4−·H2O, seratrodast [systematic name: 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-ylheptanoic acid] crystallized with trometamol [systematic name: 2-amino-2-(hydroxyméthylpropane-1,3-diol] to form a monohydrated salt form of seratrodast. The carboxylic acid group of seratrodast has transferred its proton to the amino N atom of trometamol. In the crystal, the trometamol cations are linked to the water molecules and to each other by N—H...O and O—H...O hydrogen bonds forming sheets parallel to (100. The seratrodast anions are linked to both sides of these sheets by O—H...O and C—H...O hydrogen bonds, forming a three-layer two-dimensional structure. After forming the title salt, the solubility of seratrodast was found to be greatly improved.

  12. 2,3-Dichloro-1,4-hydro-quinone 2,3-dichloro-1,4-benzoquinone monohydrate: a quinhydrone-type 1:1 donor-acceptor [D-A] charge-transfer complex.

    Science.gov (United States)

    Guégano, Xavier; Hauser, Jürg; Liu, Shi-Xia; Decurtins, Silvio

    2011-11-01

    IN THE CRYSTAL STRUCTURE OF THE TITLE COMPOUND (SYSTEMATIC NAME: 2,3-dichloro-benzene-1,4-diol 2,3-dichloro-cyclo-hexa-2,5-diene-1,4-dione monohydrate), C(6)H(4)Cl(2)O(2)·C(6)H(2)Cl(2)O(2)·H(2)O, the 2,3-dichloro-1,4-hydro-quinone donor (D) and the 2,3-dichloro-1,4-benzoquinone acceptor (A) mol-ecules form alternating stacks along [100]. Their mol-ecular planes [maximum deviations for non-H atoms: 0.0133 (14) (D) and 0.0763 (14) Å (A)] are inclined to one another by 1.45 (3)° and are thus almost parallel. There are π-π inter-actions involving the D and A mol-ecules, with centroid-centroid distances of 3.5043 (9) and 3.9548 (9) Å. Inter-molecular O-H⋯O hydrogen bonds involving the water mol-ecule and the hy-droxy and ketone groups lead to the formation of two-dimensional networks lying parallel to (001). These networks are linked by C-H⋯O inter-actions, forming a three-dimensional structure.

  13. 2,3-Dichloro-1,4-hydroquinone 2,3-dichloro-1,4-benzoquinone monohydrate: a quinhydrone-type 1:1 donor-acceptor [D—A] charge-transfer complex

    Directory of Open Access Journals (Sweden)

    Xavier Guégano

    2011-11-01

    Full Text Available In the crystal structure of the title compound (systematic name: 2,3-dichlorobenzene-1,4-diol 2,3-dichlorocyclohexa-2,5-diene-1,4-dione monohydrate, C6H4Cl2O2·C6H2Cl2O2·H2O, the 2,3-dichloro-1,4-hydroquinone donor (D and the 2,3-dichloro-1,4-benzoquinone acceptor (A molecules form alternating stacks along [100]. Their molecular planes [maximum deviations for non-H atoms: 0.0133 (14 (D and 0.0763 (14 Å (A] are inclined to one another by 1.45 (3° and are thus almost parallel. There are π–π interactions involving the D and A molecules, with centroid–centroid distances of 3.5043 (9 and 3.9548 (9 Å. Intermolecular O—H...O hydrogen bonds involving the water molecule and the hydroxy and ketone groups lead to the formation of two-dimensional networks lying parallel to (001. These networks are linked by C—H...O interactions, forming a three-dimensional structure.

  14. 2,3-Dichloro-1,4-hydro­quinone 2,3-dichloro-1,4-benzoquinone monohydrate: a quinhydrone-type 1:1 donor-acceptor [D—A] charge-transfer complex

    Science.gov (United States)

    Guégano, Xavier; Hauser, Jürg; Liu, Shi-Xia; Decurtins, Silvio

    2011-01-01

    In the crystal structure of the title compound (systematic name: 2,3-dichloro­benzene-1,4-diol 2,3-dichloro­cyclo­hexa-2,5-diene-1,4-dione monohydrate), C6H4Cl2O2·C6H2Cl2O2·H2O, the 2,3-dichloro-1,4-hydro­quinone donor (D) and the 2,3-dichloro-1,4-benzoquinone acceptor (A) mol­ecules form alternating stacks along [100]. Their mol­ecular planes [maximum deviations for non-H atoms: 0.0133 (14) (D) and 0.0763 (14) Å (A)] are inclined to one another by 1.45 (3)° and are thus almost parallel. There are π–π inter­actions involving the D and A mol­ecules, with centroid–centroid distances of 3.5043 (9) and 3.9548 (9) Å. Inter­molecular O—H⋯O hydrogen bonds involving the water mol­ecule and the hy­droxy and ketone groups lead to the formation of two-dimensional networks lying parallel to (001). These networks are linked by C—H⋯O inter­actions, forming a three-dimensional structure. PMID:22219991

  15. Pharmacokinetics of (+/-)-4-diethylamino-1,1-dimethylbut-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate monohydrochloride monohydrate. 1st communication: absorption, distribution and excretion after single administration of 14C-labeled compound to rats and dogs.

    Science.gov (United States)

    Nakamura, A; Sugihara, K; Hirota, T; Morino, A; Ezumi, Y; Takaichi, M

    1997-02-01

    The absorption, distribution and excretion of radioactivity were studied in rats and dogs after intravenous or oral administration of NS-21 ((+/-)-4-diethylamino-1, 1-dimethylbut-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate monohydrochloride monohydrate, CAS 129927-33-4). 14C-NS-21 was rapidly absorbed from the gastrointestinal tract after oral administration to rats and dogs. NS-21 was absorbed throughout the whole area of the small intestine. NS-21 entered the systemic circulation via the portal vein because the transfer of radioactivity into the lymph was negligible. The presence of food did not affect the absorption ratio of NS-21. There was no difference in the plasma concentrations of radioactivity after intravenous and oral administrations of 14C-NS-21 to male and female rats. After oral administration of 3, 30 or 100 mg/kg of 14C-NS-21 to rats, the area under the plasma concentration-time curve increased in a dose-dependent manner. After oral administration of 14C-NS-21 to rats, radioactivity was distributed throughout the whole body. The concentrations of radioactivity in most tissues reached their maximums within 2 h, and then declined as the plasma concentration decreased. No radioactivity was detected in most tissues 168 h after administration. In vitro serum binding of 14C-NS-21 was more than 98% in all the animal species tested. NS-21 bound to both human serum albumin and alpha 1-acid glycoprotein. Radioactivity was mainly excreted into the feces via bile in rats, and evenly excreted into the urine and feces in dogs. No differences were observed in the excretion of radioactivity between male and female rats.

  16. First principal studies of spectroscopic (IR and Raman, UV-visible), molecular structure, linear and nonlinear optical properties of L-arginine p-nitrobenzoate monohydrate (LANB): A new non-centrosymmetric material.

    Science.gov (United States)

    Shkir, Mohd; AlFaify, S; Abbas, Haider; Muhammad, Shabbir

    2015-08-05

    In current work, the authors have been applied the density functional theory (DFT) using B3LYP and CAM-B3LYP exchange-correlation functional with 6-31G(∗) basis set on l-arginine p-nitrobenzoate monohydrate (LANB) molecule for the first time to optimize its geometry and study the spectroscopic, electronic structure, nonlinear optical properties. Vibrational modes were found in good agreement with experimental reports. The calculated UV spectra by B3LYP/6-31G(∗) and CAM-B3LYP/6-31G(∗) level of theory shows an electronic transition at ∼268 nm (4.63 eV) and 264 nm (4.70 eV) respectively. To explain the charge interaction taking place within the molecule highest occupied molecular orbital and lowest unoccupied molecular orbital were analyzed and their calculated energy gap was found to be 4.3eV with an oscillatory strength 0.3796 at B3LYP/6-31G(∗) level of theory. The dipole moment (μtot), average and anisotropy of polarizability (αtot, Δα) and static and total first hyperpolarizability (β0, βtot) values were calculated. The value of μtot and βtot are found to be 4.124D and 1.630 × 10(-30) esu and 4.127D and 1.133 × 10(-30) esu using B3LYP/6-31G(∗) and CAM-B3LYP/6-31G(∗) functional respectively. The value of βtot is >4 and >3 times higher than prototype urea molecule calculated at both level of theory, respectively. The molecular electrostatic potential (MEP), frontier molecular orbital's (FMOs), global reactivity descriptors and thermodynamic properties are also calculated and discussed. The properties of LANB calculated at B3LYP are in good correlation with experimental than the CAM-B3LYP level of theory. The obtained results show that LANB molecule can be treated as a good candidate for nonlinear optical devices. Copyright © 2015 Elsevier B.V. All rights reserved.

  17. Green chemistry synthesis: 2-amino-3-[(E)-(2-pyridyl)methylideneamino]but-2-enedinitrile monohydrate and 5-cyano-2-(2-pyridyl)-1-(2-pyridylmethyl)-1H-imidazole-4-carboxamide.

    Science.gov (United States)

    Altaf, Muhammad; Stoeckli-Evans, Helen

    2010-09-01

    The title compounds, C(10)H(9)N(5)O.H(2)O (L1.H(2)O) and C(16)H(12)N(6)O (L2), were synthesized by solvent-free aldol condensation at room temperature. L1, prepared by grinding picolinaldehyde with 2,3-diamino-3-isocyanoacrylonitrile in a 1:1 molar ratio, crystallized as a monohydrate. L2 was prepared by grinding picolinaldehyde with 2,3-diamino-3-isocyanoacrylonitrile in a 2:1 molar ratio. By varying the conditions of crystallization it was possible to obtain two polymorphs, viz. L2-I and L2-II; both crystallized in the monoclinic space group P2(1)/c. They differ in the orientation of one pyridine ring with respect to the plane of the imidazole ring. In L2-I, this ring is oriented towards and above the imidazole ring, while in L2-II it is rotated away from and below the imidazole ring. In all three molecules, there is a short intramolecular N-H...N contact inherent to the planarity of the systems. In L1.H(2)O, this involves an amino H atom and the C=N N atom, while in L2 it involves an amino H atom and an imidazole N atom. In the crystal structure of L1.H(2)O, there are N-H...O and O-H...O intermolecular hydrogen bonds which link the molecules to form two-dimensional networks which stack along [001]. These networks are further linked via intermolecular N-H...N(cyano) hydrogen bonds to form an extended three-dimensional network. In the crystal structure of L2-I, symmetry-related molecules are linked via N-H...N hydrogen bonds, leading to the formation of dimers centred about inversion centres. These dimers are further linked via N-H...O hydrogen bonds involving the amide group, also centred about inversion centres, to form a one-dimensional arrangement propagating in [100]. In the crystal structure of L2-II, the presence of intermolecular N-H...O hydrogen bonds involving the amide group results in the formation of dimers centred about inversion centres. These are linked via N-H...N hydrogen bonds involving the second amide H atom and the cyano N atom, to form two

  18. Hydrogen-bonding synthons in lamotrigine salts: 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium 2-[(2-carboxyphenyl)disulfanyl]benzoate in its monohydrate and anhydrous forms.

    Science.gov (United States)

    Freire, Eleonora; Polla, Griselda; Baggio, Ricardo

    2016-11-01

    Lamotrigine is a drug used in the treatment of epilepsy and related convulsive diseases. The drug in its free form is rather inadequate for pharmacological use due to poor absorption by the patient, which limits its bioavailability. On the other hand, the lamotrigine molecule is an excellent hydrogen-bonding agent and this has been exploited intensively in the search for better formulations. The formulation presently commercialized (under the brand name Lamictal) is rather complex and includes a number of anions in addition to the active pharmaceutical ingredient (API). The title salts of lamotrigine, namely 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium 2-[(2-carboxyphenyl)disulfanyl]benzoate monohydrate, C9H8Cl2N5(+)·C14H9O4S2(-)·H2O, (I), and the anhydrate, C9H8Cl2N5(+)·C14H9O4S2(-), (II), contain a lamotriginium cation (L), a hydrogen dithiodibenzoate monoanion (D) and, in the case of (I), a disordered solvent water molecule. Both L and D present their usual configurations severely twisted around their central C-C and S-S bonds, respectively. The supramolecular structure generated by the many available donor and acceptor sites is characterized by a planar antisymmetric motif of the form D-L-L-D, i.e. the structural building block. Although this characteristic motif is extremely similar in both structures, its conformation involves different donors and acceptors in its R2(2)(8) central L-L homosynthon. The lateral R2(2)(8) D-L heterosynthons are, on the other hand, identical. These substructures are further connected by strong hydrogen bonds into broad two-dimensional structures, in turn weakly linked to each other. Even if the homo- and heterosynthons in (I) and (II) are rather frequent in lamotrigine structural chemistry, the composite tetrameric synthon appears to be much less common. The occurrence of these motifs among lamotrigine salts and cocrystals is analyzed.

  19. 肾上皮细胞损伤使草酸钙晶体黏附增强的分子机制%Molecular Mechanism of Adhesion of Monohydrate and Dihydrate Calcium Oxalate Crystals on Injured Kidney Epithelial Cells

    Institute of Scientific and Technical Information of China (English)

    甘琼枝; 孙新园; 姚秀琼; 欧阳健明

    2016-01-01

    研究了非洲绿猴肾上皮细胞( Vero)在损伤前后与一水合草酸钙( COM)和二水合草酸钙( COD)晶体的黏附作用及其引起的细胞反应,探讨了肾结石形成机理。 COM和COD晶体与损伤细胞的黏附加重了细胞的过氧化损伤程度,导致损伤细胞的活力进一步降低,乳酸脱氢酶( LDH)释放量和活性氧( ROS)进一步增加,坏死细胞数量进一步增多,细胞体积缩小,并出现凋亡小体。 COM晶体对细胞的损伤能力显著大于COD晶体。扫描电子显微镜( SEM)观测结果表明,损伤组Vero与COM微晶的黏附作用显著强于对照组,且能促进COM微晶的聚集。共聚焦显微镜观测结果表明, Vero损伤后,其表面表达的晶体黏附分子透明质酸( HA)显著增加, HA分子是促进微晶黏附的重要原因。细胞表面草酸钙的黏附量和晶体聚集程度与细胞的损伤程度成正相关。本文结果从分子和细胞水平上提示,细胞损伤是导致草酸钙肾结石形成的重要因素。%Effects of cell injury on calcium oxalate monohydrate( COM) and calcium oxalate dihydrate( COD) microcrystalline adhesion and cellular response of calcium oxalate microcrystalline on African green monkey renal epithelial( Vero) cells after adhesion were evaluated. COM amd COD crystal adhesion to injured Vero cells increased oxidative damage degree, the LDH release amount, reactive oxygen species( ROS) and dead cells and decreased cell viability. The cells shrinked and apoptotic bodies appeared. COM crystals caused more serious damage to injured Vero cells than COD crystals. The results of scanning electron microscopy ( SEM) showed that the adhesive capacity of injured Vero cells to COM was significantly stronger than the con-trol group, which enhanced crystals adhesion and aggregation. Laser scanning confocal microscope showed that Vero cell injury increased the expression of crystal binding hyaluronic acid ( HA ) molecules which were

  20. Efeitos da suplementação prolongada de creatina mono-hidratada sobre o desempenho anaeróbio de adultos jovens treinados Effects of long-term creatine monohydrate supplementation on anaerobic performance of trained young adults

    Directory of Open Access Journals (Sweden)

    Leandro Ricardo Altimari

    2010-06-01

    Full Text Available O objetivo do presente estudo foi investigar o impacto de oito semanas de suplementação de creatina mono-hidratada (Crm sobre o desempenho anaeróbio de adultos jovens treinados. Vinte e seis estudantes de educação física, do sexo masculino, saudáveis, foram divididos aleatoriamente em grupo creatina (GCr, n = 13; 22,5 ± 2,7 anos; 74,9 ± 6,8kg, 178,5 ± 4,8cm e grupo placebo (GPl, n = 13; 22,9 ± 3,2 anos, 71,9 ± 11,3kg, 178,6 ± 4,0cm. Os indivíduos ingeriram em sistema duplo-cego doses de Crm ou placebo-maltodextrina (20 g.d-1 por 5 dias e 3 g.d-1 por 51 dias subsequentes. Ambos os grupos tiveram seus hábitos alimentares e os níveis de aptidão física controlados anteriormente. O teste anaeróbio de Wingate (TW foi usado para avaliar o desempenho anaeróbio antes e após o período de ingestão de Crm ou placebo. Os índices de desempenho analisados foram: potência pico relativa (PPR, potência média relativa (PMR, trabalho total relativo (TTR e índice de fadiga (IF. Para tratamento estatístico foi utilizado ANOVA, seguido pelo teste de post hoc Tukey, quando PThe objective of the present study was to investigate the impact of eight weeks of creatine monohydrate (Crm supplementation on the anaerobic performance of young trained adults. Twenty-six healthy male physical education students were randomly divided in creatine group (CrG, n = 13; 22.5 ± 2.7 years; 74.9 ± 6.8 kg; 178.5 ± 4.8 cm and placebo group (PlG, n = 13; 22.9 ± 3.2 years; 71.9 ± 11.3 kg; 178.6 ± 4.0 cm. The subjects received in a double-blind system a Crm or placebo-maltodextrin dose (20 g.d-1 for 5 days and 3 g.d-1 for 51 subsequent days. Both groups had their eating habits and levels of physical fitness previously controlled. The Wingate anaerobic test (WT was used to evaluate the anaerobic performance before and after the ingestion period of Crm or placebo. The performance indexes assessed were: relative peak power (RPP, relative mean power (RMP

  1. Potassium tetracyanidoaurate(III monohydrate: a redetermination

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    Nobuyuki Matsushita

    2017-03-01

    Full Text Available The structure of the title metal complex salt, K[Au(CN4]·H2O, has been redetermined using X-ray diffraction data at 173 K in order to improve the precision. The previous determination was based on neutron diffraction data [Bertinotti & Bertinotti (1970. Acta Cryst. B26, 422–428]. The title compound crystallizes in the space group P212121 with one potassium cation, one [Au(CN4]− anion and one water molecule in the asymmetric unit. The AuIII atom lies on a general position and has an almost square-planar coordination sphere defined by four cyanide ligands. Interactions between the potassium cation and N atoms of the complex anion, as well as O—H...N hydrogen bonds, lead to the formation of a three-dimensional framework structure.

  2. 9-Amino­acridinium nitrate monohydrate

    OpenAIRE

    Pourayoubi, Mehrdad; Eshtiagh-Hosseini, Hossein; Sanaei Ataabadi, Somayyeh; Mancilla Percino, Teresa; A. Leyva Ramírez, Marco

    2011-01-01

    The pyridine N atom of the cation in the title hydrated salt, C13H11N2 +·NO3 −·H2O, is protonated; the N atom of the NH2 group shows a planar conformation. The former N atom is hydrogen bonded to a water mol­ecule. The amino group is involved in three N—H⋯O hydrogen bonds with two neighboring nitrate anions. The water mol­ecule is hydrogen bonded to two adjacent nitrate anions. In the crystal, this results in a layered network.

  3. 9-Amino­acridinium nitrate monohydrate

    Science.gov (United States)

    Pourayoubi, Mehrdad; Eshtiagh-Hosseini, Hossein; Sanaei Ataabadi, Somayyeh; Mancilla Percino, Teresa; A. Leyva Ramírez, Marco

    2011-01-01

    The pyridine N atom of the cation in the title hydrated salt, C13H11N2 +·NO3 −·H2O, is protonated; the N atom of the NH2 group shows a planar conformation. The former N atom is hydrogen bonded to a water mol­ecule. The amino group is involved in three N—H⋯O hydrogen bonds with two neighboring nitrate anions. The water mol­ecule is hydrogen bonded to two adjacent nitrate anions. In the crystal, this results in a layered network. PMID:21522328

  4. N′-(3-Methoxybenzylidene-4-nitrobenzohydrazide monohydrate

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    Tanveer Ahmad

    2010-04-01

    Full Text Available There are two independent formula units in the asymmetric unit of the title compound, C15H13N3O4·H2O. The C=C—N—C torsion angle of the methylidenehydrazide group is 174.3 (2° in one molecule and 178.6 (2° in the other. The dihedral angles between the two benzene rings in the two molecules are 4.17 (12 and 3.58 (12°. In the crystal structure, intermolecular O—H...O, N—H...O and O—H...N hydrogen bonds link the components into a two-dimensional network and additional stabilization is provided by weak intermolecular C—H...O hydrogen bonds.

  5. Caesium tetramethylammonium dodecahydrido-closo-dodecaborate monohydrate

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    Ioannis Tiritiris

    2016-02-01

    Full Text Available In the crystal structure of the hydrated double salt, Cs+·[N(CH34]+·[B12H12]2−·H2O, the asymmetric unit contains one caesium and one tetramethylammonium cation, one dodecahydrido-closo-dodecaborate anion and one water molecule. The Cs+ cation is coordinated tetrahedrally by four [B12H12]2− clusters, with the water molecule completing the coordination sphere. The tetramethylammonium cation is surrounded distorted octahedrally by six [B12H12]2− anions. The crystal structure is stabilized by a three-dimensional network of O—H...H—B and C—H...H—B dihydrogen bonds.

  6. Dimethylammonium perchlorate 18-crown-6 monohydrate clathrate

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    Jia-Zhen Ge

    2010-07-01

    Full Text Available The reaction of dimethylamine, 18-crown-6, and perchloric acid in methanol yields the title compound, C2H8N+·ClO4−·C12H24O6·H2O. The dimethylammonium cation and the water molecule interact with the 18-crown-6 unit: N—H...O hydrogen bonds are formed between the ammonium NH2+ group and four O atoms of the crown ether, while the water molecule on the other side of 18-crown-6 ring forms O—H...O hydrogen bonds with two other O atoms of the crown ether. All conventional donors and acceptors in the cations are thus engaged in hydrogen bonding. The ClO4− anion is disordered over two sites, and occupancies for the disordered O atoms were fixed at 0.5. In the crystal, the cations and anions are arranged in alternating layers.

  7. 3-[(2-Hydroxybenzylazaniumyl]propanoate monohydrate

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    Tushar S. Basu Baul

    2016-01-01

    Full Text Available The title compound, C10H13NO3·H2O, is a zwitterion hydrate with the zwitterion comprising a central ammonium group and a carboxylate residue. In the zwitterion, the hydroxybenzene and carboxylate groups are directed to the same side of the molecule and each orientated to place an O atom in a position to form an intramolecular ammonium-N—H...O hydrogen bond, each closing an S(6 loop. The three-dimensional architecture is stabilized by hydroxy-O—H...O(carboxylate, water-O—H...O(carboxylate and ammonium-N—H...O(water hydrogen bonds.

  8. N-(3-Methylphenylquinoxalin-2-amine monohydrate

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    Azila Idris

    2010-09-01

    Full Text Available The quinoxaline system in the title hydrate, C15H13N3·H2O, is roughly planar, the r.m.s. deviation for the 18 non-H atoms being 0.188 Å; this conformation features a short intramolecular C—H...N(pyrazine interaction. In the crystal, the amine H atom forms an N—H...O hydrogen bond to the water molecule, which in turn forms two O—H...N hydrogen bonds to the pyrazine N atoms of different organic molecules. These interactions lead to supramolecular arrays in the bc plane that are two molecules thick; additional π–π interactions stabilize the layers [ring centroid–centroid distance = 3.5923 (7 Å]. The layers stack along the a-axis direction via C—H...π contacts.

  9. 1-Carboxynaphthalen-2-yl acetate monohydrate

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    Bruno S. Souza

    2014-02-01

    Full Text Available In the title compound, C13H10O4·H2O, both the carboxylic acid [Car—Car—C—O = −121.1 (2°, where ar = aromatic] and the ester [Car—Car—O—C = −104.4 (3°] groups lie out of the mean plane of the conjugated aromatic system. In the crystal, the organic molecule is hydrogen bonded to water molecules through the ester and carboxy moieties, forming chains along the a-axis direction. The methyl H atoms of the acetoxy group are disordered over two equally occupied sites.

  10. 2-Hydroxy-3-methoxybenzoic acid monohydrate

    OpenAIRE

    Xiao-Lei Chen; Hui Liu; Mei Yang; Rong-Hua Zeng; Zhan-Qiang Fang

    2008-01-01

    The asymmetric unit of the title compound, C8H8O4·H2O, contains two organic molecules which are connected by the two water molecules through O—H...O hydrogen bonds, forming an R44(12) ring. Further O—H...O hydrogen bonds assemble these rings through R66(18) rings, giving rise to infinite helical chains arranged around the b axis. These helical chains are assembled by offset π–π stacking interactions [centroid–centroid distance = 3.6432 (8) &#...

  11. 2-Hydroxy-3-methoxybenzoic acid monohydrate

    Directory of Open Access Journals (Sweden)

    Xiao-Lei Chen

    2008-04-01

    Full Text Available The asymmetric unit of the title compound, C8H8O4·H2O, contains two organic molecules which are connected by the two water molecules through O—H...O hydrogen bonds, forming an R44(12 ring. Further O—H...O hydrogen bonds assemble these rings through R66(18 rings, giving rise to infinite helical chains arranged around the b axis. These helical chains are assembled by offset π–π stacking interactions [centroid–centroid distance = 3.6432 (8 Å] between the aromatic rings of neigboring chains, forming a supramolecular network.

  12. N′-(3-Bromo-4-methoxybenzylidenenicotinohydrazide monohydrate

    Directory of Open Access Journals (Sweden)

    Feng-Yu Bao

    2009-09-01

    Full Text Available In the title compound, C14H12BrN3O2·H2O, the benzene ring is oriented at a dihedral angle of 39.66 (11° with respect to the pyridine ring. The solvent water molecule links with the organic compound via O—H...O, O—H...N and N—H...O hydrogen bonding.

  13. N-(2,5-Dimethylphenylsuccinamic acid monohydrate

    Directory of Open Access Journals (Sweden)

    B. S. Saraswathi

    2011-08-01

    Full Text Available In the title compound, C12H15NO3·H2O, the conformation of the N—H bond in the amide segment is syn to the ortho-methyl group and anti to the meta-methyl group in the benzene ring. Further, the conformations of the amide O and the carbonyl O atom of the acid segment are anti to the adjacent methylene H atoms. The C=O and O—H bonds of the acid group are syn to one another. The structure shows an interesting hydrogen-bonding pattern with the water molecule forming hydrogen bonds with three different molecules of the compound. In the crystal, molecules are packed into infinite chains through intermolecular O—H...O and N—H...O hydrogen bonds.

  14. 3,4-Dimethylanilinium chloride monohydrate

    Directory of Open Access Journals (Sweden)

    2009-03-01

    Full Text Available The crystal structure of the title compound, C8H12N+·Cl−·H2O, consists of hydrophobic layers of dimethylanilinium cations parallel to the bc plane alternated by hydrophilic layers of chloride anions and water molecules. The layers are linked by N—H...O and N—H...Cl hydrogen bonds involving the ammonium groups of the cations. The cohesion of the ionic structure is further stabilized by O—H...Cl hydrogen-bonding interactions.

  15. 2-Amino-3-(hydroxymethylpyridinium 2-benzoylbenzoate monohydrate

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    Mustafa Odabaşoğlu

    2012-03-01

    Full Text Available In the title hydrated salt, C6H9N2O+·C14H9O3−·H2O, the dihedral angle between the benzene rings of the 2-benzoylbenzoate anion is 82.04 (14°, while the angles between the aromatic ring of the pyridinium cation and each of the benzene rings of the anion are 4.42 (14 and 82.04 (14°. In the crystal, molecules are linked by N—H...O and O—H...O hydrogen bonds, generating a three-dimensional network with R22(8, R66(16 and R44(6 motifs. The crystal packing is further stabilized by two π–π interactions, one between pyridinium rings, and another between the benzene benzoate and pyridinium rings of neighbouring molecules, with centroid-to-centroid distances of 3.559 (2 and 3.606 (2 Å, respectively.

  16. Crystal structures of 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]-N-(3-nitro­phen­yl)acetamide monohydrate and N-(2-chloro­phen­yl)-2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamide

    Science.gov (United States)

    Subasri, S.; Timiri, Ajay Kumar; Barji, Nayan Sinha; Jayaprakash, Venkatesan; Vijayan, Viswanathan; Velmurugan, Devadasan

    2016-01-01

    The title compounds, C12H12N6O3S·H2O, (I), and C12H12ClN5OS, (II), are 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamides. Compound (I) crystallized as a monohydrate. In both compounds, the mol­ecules have a folded conformation, with the pyrimidine ring being inclined to the benzene ring by 56.18 (6)° in (I) and by 67.84 (6)° in (II). In both mol­ecules, there is an intra­molecular N—H⋯N hydrogen bond stabilizing the folded conformation. In (I), there is also a C—H⋯O intra­molecular short contact, and in (II) an intra­molecular N—H⋯Cl hydrogen bond is present. In the crystal of (I), mol­ecules are linked by a series of N—H⋯O, O—H⋯O and O—H⋯N hydrogen bonds, forming undulating sheets parallel to the (100). The sheets are linked via an N—H⋯Owater hydrogen bond, forming a three-dimensional network. In the crystal of (II), mol­ecules are linked by a series of N—H⋯O, N—H⋯N and C—H⋯O hydrogen bonds, forming slabs parallel to (001). PMID:27536406

  17. Crystal structures of 2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]-N-(3-nitro-phen-yl)acetamide monohydrate and N-(2-chloro-phen-yl)-2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]acetamide.

    Science.gov (United States)

    Subasri, S; Timiri, Ajay Kumar; Barji, Nayan Sinha; Jayaprakash, Venkatesan; Vijayan, Viswanathan; Velmurugan, Devadasan

    2016-08-01

    The title compounds, C12H12N6O3S·H2O, (I), and C12H12ClN5OS, (II), are 2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]acetamides. Compound (I) crystallized as a monohydrate. In both compounds, the mol-ecules have a folded conformation, with the pyrimidine ring being inclined to the benzene ring by 56.18 (6)° in (I) and by 67.84 (6)° in (II). In both mol-ecules, there is an intra-molecular N-H⋯N hydrogen bond stabilizing the folded conformation. In (I), there is also a C-H⋯O intra-molecular short contact, and in (II) an intra-molecular N-H⋯Cl hydrogen bond is present. In the crystal of (I), mol-ecules are linked by a series of N-H⋯O, O-H⋯O and O-H⋯N hydrogen bonds, forming undulating sheets parallel to the (100). The sheets are linked via an N-H⋯Owater hydrogen bond, forming a three-dimensional network. In the crystal of (II), mol-ecules are linked by a series of N-H⋯O, N-H⋯N and C-H⋯O hydrogen bonds, forming slabs parallel to (001).

  18. Crystal structure, vibrational and magnetic properties of the monohydrated cobalt (II) complex with 1-(4-Nitrophenyl)-1H-imidazolium cation, (C9H8N3O2)2CoCl4·H2O

    Science.gov (United States)

    Amamou, W.; Chniba-Boudjada, N.; Zouari, F.

    2017-01-01

    Single crystals of organic-inorganic hybrid compound Bis(1-(4-Nitrophenyl)-1H-imidazolium) tetrachlorocobaltate monohydrate, was obtained by slow evaporation of an aqueous solution at room temperature and characterized by a single-crystal X-ray diffraction, an elemental and thermal analysis, UV-Vis spectra, FT-IR and FT-Raman spectroscopies as well as magnetic measurements. The entitled compound crystallizes into triclinic system of P-1 space group. The Co(II) ion of the [CoCl4]2- anion shows a tetrahedral coordinating geometry. The atomic arrangement can be described as an alternation of organic and inorganic layers along the c-axis. The different components are connected by Nsbnd H⋯Cl, Osbnd H⋯Cl and Osbnd H⋯O hydrogen bonds. The differential scanning calorimetry (DSC) of the title compound revealed an endothermic peak at 52 °C related with a phase transformation caused by a slight deformation of the inorganic group. The room temperature IR and Raman spectra were recorded and analyzed on the basis of literary data to gain more information about the entitled compound. The magnetic susceptibility measurements in the temperature range 2-100 K shows that the complex displays a weak antiferromagnetic exchange interaction at very low temperatures.

  19. EFSA Panel on Dietetic Products, Nutrition and Allergies (NDA); Scientific Opinion on the substantiation of health claims related to β-hydroxy β-methylbutyrate monohydrate (HMB) alone or in combination with α-ketoisocaproic acid (KIC) and reduction of muscle tissue damage during exercise (ID 1577, , 1584), increase in lean body mass (ID 1579, 1582, 1583), increase in muscle strength (ID 1578, 1583, 1587), increase in endurance performance (ID 1580, 1581), skeletal muscle tissue repair (ID 1586) and faster recovery from muscle fatigue after exercise (ID 1576, 1585) pursuant to Article 13

    DEFF Research Database (Denmark)

    Tetens, Inge

    claims in relation to β-hydroxy β-methylbutyrate monohydrate (HMB) alone or in combination with α-ketoisocaproic acid (KIC) and reduction of muscle tissue damage during exercise, increase in lean body mass, increase in muscle strength, increase in endurance performance, skeletal muscle tissue repair...... and faster recovery from muscle fatigue after exercise. The scientific substantiation is based on the information provided by the Member States in the consolidated list of Article 13 health claims and references that EFSA has received from Member States or directly from stakeholders. The food constituent...

  20. Pharmacokinetics of (+/-)-4-diethylamino-1,1-dimethylbut-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate monohydrochloride monohydrate. 2nd communication: tissue levels and enzyme activity in rats after repeated administration, and placental and milk transfer after single administration.

    Science.gov (United States)

    Nakamura, A; Hirota, T; Sugihara, K; Watanabe, S; Tougou, K; Morino, A; Ezumi, Y; Takaichi, M

    1997-02-01

    The absorption, distribution and excretion of radioactivity in rats were studied during and after repeated oral administration of 30 mg/kg of NS-21 ((+/-)-4-diethylamino-1, 1-dimethylbut-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate monohydrochloride monohydrate, CAS 129927-33-4) once a day for 21 days. The plasma concentrations of radioactivity 24 h after each administration of 14C-NS-21 reached a steady state on the 5th day. 48 h after the 21st administration, the plasma concentrations of radioactivity were under the detection limit. The plasma concentrations of the radioactivity after the 7th oral administration of 14C-NS-21 was higher than that after the single administration, but similar to those after the 14th and 21st administrations. There were no marked differences in the elimination half-lives after each administration. The urinary and fecal excretion of the radioactivity was 21.5 and 81.3%, respectively, within 168 h after the 21st administration. In most tissues, no radioactivity was observed 336 h after the 21st administration. Repeated oral administration of 30 and 100 mg/kg of NS-21 once a day for 7 days had no effect on the cytochrome P-450 content, aniline hydroxylase and aminopyrine N-demethylase activity in rat liver. The transfer of radioactivity into fetuses and milk was investigated after single oral administration of 14C-NS-21 to female rats. In the 18th day pregnant rats, the radioactivity concentrations were lower in most fetal tissues than in the maternal plasma. After oral administration of 14C-NS-21 to lactating rats, the concentrations of radioactivity were higher in the milk than in the maternal plasma during an 8-h period. No radioactivity was observed in milk 48 h after administration.

  1. Crystal structures of tetramethylammonium (2,2′-bipyridinetetracyanidoferrate(III trihydrate and poly[[(2,2′-bipyridine-κ2N,N′di-μ2-cyanido-dicyanido(μ-ethylenediamine(ethylenediamine-κ2N,N′cadmium(IIiron(II] monohydrate

    Directory of Open Access Journals (Sweden)

    Songwuit Chanthee

    2016-05-01

    Full Text Available The crystal structures of the building block tetramethylammonium (2,2′-bipyridine-κ2N,N′tetracyanidoferrate(III trihydrate, [N(CH34][Fe(CN4(C10H8N2]·3H2O, (I, and a new two-dimensional cyanide-bridged bimetallic coordination polymer, poly[[(2,2′-bipyridine-κ2N,N′di-μ2-cyanido-dicyanido(μ-ethylenediamine-κ2N:N′(ethylenediamine-κ2N,N′cadmium(IIiron(II] monohydrate], [CdFe(CN4(C10H8N2(C2H8N22]·H2O, (II, are reported. In the crystal of (I, pairs of [Fe(2,2′-bipy(CN4]− units (2,2′-bipy is 2,2′-bipyridine are linked together through π–π stacking between the pyridyl rings of the 2,2′-bipy ligands to form a graphite-like structure parallel to the ab plane. The three independent water molecules are hydrogen-bonded alternately with each other, forming a ladder chain structure with R44(8 and R66(12 graph-set ring motifs, while the disordered [N(CH34]+ cations lie above and below the water chains, and the packing is stabilized by weak C—H...O hydrogen bonds. The water chains are further linked with adjacent sheets into a three-dimensional network via O—H...O hydrogen bonds involving the lattice water molecules and the N atoms of terminal cyanide groups of the [Fe(2,2′-bipy(CN4]− building blocks, forming an R44(12 ring motif. Compound (II features a two-dimensional {[Fe(2,2′-bipy(CN4Cd(en2]}n layer structure (en is ethylenediamine extending parallel to (010 and constructed from {[Fe(2,2′-bipy(CN4Cd(en]}n chains interlinked by bridging en ligands at the Cd atoms. Classical O—H...N and N—H...O hydrogen bonds involving the lattice water molecule and N atoms of terminal cyanide groups and the N—H groups of the en ligands are observed within the layers. The layers are further connected via π–π stacking interactions between adjacent pyridine rings of the 2,2′-bipy ligands, completing a three-dimensional supramolecular structure.

  2. 二巯基丙磺酸钠对杀虫单中毒小鼠琥珀酸脱氢酶的保护作用%Protective antidotal effects of 2.3-D imercaptopr opane-1-sulfonate sodium on the Succinate dehydrogenase activities in acute So d ium ammonium dimethyl-2-propano-1.3-dithiosulfate monohydrate intoxication mice

    Institute of Scientific and Technical Information of China (English)

    陈秀芳; 王佳珍; 胡国新; 林丹; 陈醒言

    2001-01-01

    Objective:To investigate the mechanism of acute Sodium ammonium dimethyl-2-propano-1.3-dithiosulfate monohydrate(SC D) p oison and the protective antidotal effects of 2.3-Dimercaptopropane-1-sulfona te sodium(Na-DMPS) on Succinate dehydrogenase(SDH) activities in mice.Methods:The mice were randomly divided into three groups: Contr ol group, SCD group, (Na-DMPS) group. The activities of Succinate dehydrogenas e (SDH) in mitochondria of liver and myocardium and Lactic dehydrogenase(LDH) acti vities in plasma of three groups were determined.Results:SDH decreased significantly (P<0.05) an d LDH increased remarkably (P<0.001) in SCD group compared with those of control group. SDH enha nced obviously (P<0.05) and LDH reduced notably (P<0.001) in (Na-DMPS + SCD) group than those of SCD group.Conclusion:SCD could inhibit the activities of SDH of mitochond ria consequently suppressing cell respiration in mice. Na-DMPS could antagonize significantly the inhibiting effects of SCD on the activities of SDH. This ant agonistic actions play an important role in preventing and curing SCD pois on.%目的:研究杀虫单(SCD)的中毒机理及二巯基 丙磺酸钠(Na-DMPS)对琥珀酸脱氢酶(SDH)的保护作用。方法:小鼠随机分为三组:对照组、SCD 组、(Na-DMPS + SCD)组。观察三 组小鼠肝及心肌线粒体琥珀酸脱氢酶(SDH)、血浆乳酸脱氢酶(LDH)活力的变化。结果:与对照组相比,SCD 组SDH活力显著下降(P<0.05), LDH 明显升高(P<0 .001);( Na-DMPS + SCD )组SDH活力较SCD组明显升高(P<0.05),LDH显 著降低(P<0.001) 。结论:SCD可抑制线粒体 SDH活力,抑制细胞呼吸。Na-DMPS 可拮抗其抑制 作用,这种拮抗作用在防治SCD中毒方面具有重要意义。

  3. (E-4-Amino-N′-(2-hydroxy-5-methoxybenzylidenebenzohydrazide monohydrate

    Directory of Open Access Journals (Sweden)

    Hadi Kargar

    2012-08-01

    Full Text Available In the title compound, C15H15N3O3·H2O, the hydazide Schiff base molecule shows an E conformation around the C=N bond. An intramolecular O—H...N hydrogen bond makes an S(6 ring motif. The dihedral angle between the substituted phenyl rings is 23.40 (11°. The water molecule mediates linking of neighbouring molecules through O—H...(O,O hydrogen bonds into infinite chains along the a axis, which are further connected together through N—H...O hydrogen bonds, forming a two-dimensional network parallel to (001. C—H...O interactions aso occur.

  4. Poly[[diaqua-μ3-citrato-praseodymium(III] monohydrate

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    Li-Jun Han

    2011-07-01

    Full Text Available In the coordination polymer, {[Pr(C6H5O7(H2O2]·H2O}n, seven of the nine coordination sites of the monocapped square-antiprismatic geometry are occupied by three O atoms of the same citrate trianion (an O atom of the hydroxy unit and the formally single-bond O atoms from two carboxyl units. Two other coordination sites are occupied by the O atoms of a chelating carboxyl unit of another citrate; one of these atoms is additionally involved in bridging. The seventh coordination site is occupied by the O atom of the formally double-bond O atom of a neighboring citrate. The remaining two coordination sites are occupied by water molecules. The citrate functions in a μ3-bridging mode, connecting the metal atoms into a ribbon structure parallel to [010]. The structure is consolidated into a three-dimensional network by O—H...O hydrogen bonds.

  5. 2-Phenylimidazolium hemi(benzene-1,3-dicarboxylate monohydrate

    Directory of Open Access Journals (Sweden)

    Wen-Yu Zhang

    2011-08-01

    Full Text Available The asymmetric unit of the title compound, C9H9N2+·0.5C8H4O4−·H2O, contains one 2-phenylimidazolium cation, half a benzene-1,3-dicarboxylate anion and one water molecule. In the crystal, components are connected by N—H...O and O—H...O hydrogen-bonding interactions into a three-dimensional network.

  6. (E-N′-[(2-Hydroxy-1-naphthylmethylene]benzohydrazide monohydrate

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    Yan Qiao

    2010-01-01

    Full Text Available In the title compound, C18H14N2O2·H2O, the dihedral angle between the benzene ring and the naphthalene system is 5.18 (10°. Intramolecular N—H...O hydrogen bonds influence the molecular conformation. In the crystal, intermolecular N—H...O and O—H...O hydrogen bonds are observed as well as π–π interactions between the phenyl ring and the substituted ring of the naphthalene [centroid–centroid distance = 3.676 (11 Å].

  7. Ionic Conductivity of Solid Lithium Iodide and its Monohydrate

    DEFF Research Database (Denmark)

    Poulsen, Finn Willy

    1981-01-01

    The solid electrolytes LiI, LiI,H2O and LiI,D2O have been characterized by ac- and dc-conductivity measurements. LiI exhibits two conductivity regions: an extrinsic below ≈ 180°C and an intrinsic above, with activation energies of 0.43±0.04 eV and 0.81±0.05 eV respectively. The room temperature c...

  8. Thermal decomposition of potassium bis-oxalatodiaquaindate(III) monohydrate

    Indian Academy of Sciences (India)

    Tesfahun Kebede; Karri V Ramana; M S Prasada Rao

    2001-08-01

    Indium (III) is precipitated with oxalic acid in the presence of potassium nitrate maintaining an overall concentration of 0 125 M in HNO3. Chemical analysis of the complex salt obtained indicates the formula, K[In(C2O4)2] 3H2O. Thermal decomposition studies show that the compound decomposes first to the anhydrous potassium indium oxalate and then to the final mixture of the oxides through formation of potassium carbonate and indium (III) oxide as intermediates. Isothermal study, X-ray diffraction pattern and IR spectral data support the proposed thermal decomposition mechanism.

  9. N′-[(E-4-(Diethylaminobenzylidene]-4-nitrobenzohydrazide monohydrate

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    Tanveer Ahmad

    2010-04-01

    Full Text Available In the title compound, C18H20N4O3·H2O, the two aromatic rings are linked through a methylidenehydrazide fragment, which is fully extended with C—C—N—N, C—N—N=C and N—N=C—C torsion angles of 179.4 (2, 174.7 (2 and 178.3 (2°, respectively. The dihedral angle between the two aromatic rings is 7.01 (8°. In the crystal structure, the water of hydration is involved in extensive hydrogen bonding. Intermolecular O—H...O, N—H...O and O—H...N hydrogen bonds link the components of the structure into a two-dimensional network and additional stabilization is provided by weak intermolecular C—H...O hydrogen bonds.

  10. Cholesterol monohydrate nucleation in ultrathin films on water

    DEFF Research Database (Denmark)

    Rapaport, H.; Kuzmenko, I.; Lafont, S.

    2001-01-01

    The growth of a cholesterol crystalline phase, three molecular layers thick at the air-water interface, was monitored by grazing incidence x-ray diffraction and x-ray reflectivity. Upon compression, a cholesterol film transforms from a monolayer of trigonal symmetry and low crystallinity...... to a trilayer, composed of a highly crystalline bilayer in a rectangular lattice and a disordered top cholesterol layer. This system undergoes a phase transition into a crystalline trilayer incorporating ordered water between the hydroxyl groups of the top and middle sterol layers in an arrangement akin...... to the triclinic 3-D crystal structure of cholesterol . H(2)O. By comparison, the cholesterol derivative stigmasterol transforms, upon compression, directly into a crystalline trilayer in the rectangular lattice. These results may contribute to an understanding of the onset of cholesterol crystallization...

  11. Tris(4-methylanilinium pentachloridoantimonate(III chloride monohydrate

    Directory of Open Access Journals (Sweden)

    Qian Xu

    2012-04-01

    Full Text Available The title compound, (C7H10N3[SbCl5]Cl·H2O, consists of 4-methylanilinium cations, Cl− and [SbCl5]2− anions and water molecules. The five Cl atoms bound to Sb [Sb—Cl = 2.4043 (9–2.6262 (11 Å] form a square-pyramidal coordination environment. In addition, two [SbCl5]2− anions related by an inversion center are joined by Sb...Cl interactions [Sb...Cl = 3.7273 (14 Å] into an [Sb2Cl10]4− dimer with two bridging Cl atoms. The anions, water molecules and ammonium groups of the cations are linked by N—H...Cl, N—H...O and O—H...Cl hydrogen bonds, forming layers parallel to the ac plane. The benzene rings of the 4-methylanilinium cations are packed between these layers.

  12. 2-Amino-1-(2-carboxylatoethylpyrimidin-1-ium monohydrate

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    Christopher R. Sparrow

    2010-12-01

    Full Text Available In the title structure, C7H9N3O2·H2O, there are two formula units in the asymmetric unit. The molecule is a zwitterion, containing a quaternary N atom and a deprotonated carboxyl group, with C—O distances in the range 1.256 (2–1.266 (3 Å. The two independent molecules form a hydrogen-bonded R22(16 dimer about an approximate inversion center via N—H...O hydrogen bonds, with N...O distances of 2.766 (2 and 2.888 (2 Å. O—H...O hydrogen bonds involving the water molecules and additional N—H...O hydrogen bonds link these dimers, forming double chains.

  13. N′-[(E-4-Methylbenzylidene]pyridine-4-carbohydrazide monohydrate

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    Wanda Pereira Almeida

    2016-05-01

    Full Text Available In the title hydrate, C14H13N3O·H2O, the C=N double bond adopts an E conformation and the dihedral angle between the aromatic rings is 16.36 (10°. In the crystal, N—H...O, O—H...O and O—H...N hydrogen bonds link the components into (001 sheets.

  14. 1-Benzylpiperazine-1,4-diium bis(perchlorate monohydrate

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    Kamel Kaabi

    2010-07-01

    Full Text Available In the title compound, C11H18N22+·2ClO4−·H2O, one perchlorate anion is disordered over two orientations in a 0.66 (3:0.34 (3 ratio. Intermolecular O—H...O, N—H...O and C—H...O hydrogen bonds link the cations, anions and water molecules into ribbons extending along [100].

  15. Bis(guanidinium 4,5-dichlorophthalate monohydrate

    Directory of Open Access Journals (Sweden)

    Graham Smith

    2011-07-01

    Full Text Available In the structure of the title hydrated salt, 2CH6N3+·C8H2Cl2O42−·H2O, the planes of the carboxylate groups of the dianion are rotated out of the plane of the benzene ring [dihedral angles = 48.42 (10 and 55.64 (9°]. A duplex-sheet structure is formed through guanidinium–carboxylate N—H...O, guanidinium–water N—H...O and water–carboxylate O—H...O hydrogen-bonding associations.

  16. 2-[2-Chloro-5-(trifluoromethylphenyl]hexahydropyrimidine monohydrate

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    Reza Kia

    2008-09-01

    Full Text Available The molecule of the title compound, C11H12ClF3N2·H2O, is a substituted hexahydropyrimidine. There are two crystallographically independent molecules (A and B and two water molecules in the asymmetric unit of the title compound. Intermolecular C—H...Cl (× 2, C—H...F, and C—H...N (× 2 hydrogen bonds generate S(5 ring motifs. The dihedral angle between the two benzene rings is 8.17 (11°. The F atoms in molecule B are disordered over four positions with refined site-occupancies of ca 0.35/0.19/0.29/0.17 for the four components. In the crystal structure, molecules are arranged into one-dimensional extended chains along the c axis and are further stacked along the a axis by directed four-membered O—H...O—H interactions, forming two-dimensional networks parallel to the ac plane. The short distances between the centroids of the benzene rings (3.8002–3.8327 Å indicate the existence of π–π interactions. In addition, the crystal structure is further stabilized by N—H...O, O—H...N (× 4, N—H...Cl and C—H...O (× 2 hydrogen-bonding interactions.

  17. 5-Acetamido-1H-pyrazole-4-carboxamide monohydrate

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    Lhoussaine El Ghayati

    2016-06-01

    Full Text Available There are two independent molecules of the title carboxamide compound, C6H8N4O2·H2O, as well as two independent water molecules in the asymmetric unit. The two independent carboxamide molecules differ primarily in the relative orientations of the peripheral methyl and amino groups. Intramolecular N—H...O hydrogen bonds assist in determining the orientations of the acetamido substituents. The three-dimensional crystal packing is directed by a large network of O—H...O, N—H...O, C—H...O and C—H...N hydrogen bonds.

  18. 2-Oxo-1,2-dihydroquinoline-4-carboxylic acid monohydrate

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    Yassir Filali Baba

    2016-06-01

    Full Text Available In the title compound, C10H7NO3·H2O, O—H...O hydrogen bonds involving the carboxyl groups, the keto groups and the lattice water molecules form stepped sheets approximately parallel to {010} which are tied together by pairwise N—H...O interactions. The asymmetric unit contains two independent quinolone derivatives and two water molecules, one of which is disordered over two positions, of equal occupancy.

  19. Potassium N-bromo-2-nitro-benzene-sulfonamidate monohydrate.

    Science.gov (United States)

    Gowda, B Thimme; Foro, Sabine; Spandana, H S

    2012-11-01

    In the title compound, K(+)·C(6)H(4)BrN(2)O(4)S(-)·H(2)O, the K(+) ion is hepta-coordinated by two O atoms from two different water mol-ecules, three sulfonyl O atoms from three N-bromo-2-nitro-benzene-sulfonamidate anions and two nitro O atoms from two N-bromo-2-nitro-benzene-sulfonamidate anions. The S-N distance of 1.576 (4) Å is consistent with an S=N double bond. The crystal structure is stabilized by inter-molecular O-H⋯N and O-H⋯Br hydrogen bonds which link the molecules into polymeric layers running parallel to the bc plane.

  20. N-Benzoyl-4-nitro-benzene-sulfonamide monohydrate.

    Science.gov (United States)

    Suchetan, P A; Foro, Sabine; Gowda, B Thimme; Vidya, V M

    2012-01-01

    In the title compound, C(13)H(10)N(2)O(5)S·H(2)O, the dihedral angle between the sulfonyl and benzoyl benzene rings is 83.4 (1)°. In the crystal, the water mol-ecule forms four hydrogen bonds with three different mol-ecules of N-benzoyl-4-nitro-benzene-sulfonamide. One of the H atoms of H(2)O forms a bifurcated hydrogen bond with a sulfonyl and the carbonyl O atoms. Mol-ecules are linked into a three-dimensional network by N-H⋯O and O-H⋯O hydrogen bonds.

  1. Hydrogen bond patterns in 3-carboxypiperidinium semi-oxalate monohydrate

    Directory of Open Access Journals (Sweden)

    Lusbely M. Belandria

    2013-05-01

    Full Text Available The crystal structure of compound C6H12NO2·C2HO4·H2O, or NIPE·OXAL·HYDR, is an ionic ensemble assisted by hydrogen bonds established between NIPE+ cations, OXAL− semi-oxalate anions and water molecules.The molecules are connected by O--H···O and N--H···O hydrogen bonds, forming linear ∙∙∙semi-oxalate∙∙∙semi-oxalate∙∙∙ chains extending along the a axis and described by the graph-set motif C(5. These chains interact with the NH2+ group of NIPE+ and the water molecules building a two-dimensional crystal packing of rings described by graph-set R21(5, R24(8 and R55(19, with corrugated layers running parallel to the (001 plane, and separated by hydrophobic interactions at c/2. Analyzes of the structures of the individual components and the hydrogen-bond network of the crystal structure are given.

  2. 1-Benzyl-3-[(trimethylsilylmethyl]benzimidazolium chloride monohydrate

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    Mehmet Akkurt

    2010-07-01

    Full Text Available The title compound, C18H23N2Si+·Cl−·H2O, was synthesized from 1-[(trimethylsilylmethyl]benzimidazole and benzyl chloride in dimethylformamide. The benzimidazole ring system is approximately planar, with a maximum deviation of 0.022 (2 Å, and makes an angle of 74.80 (12° with the phenyl ring. The crystal packing is stabilized by O—H...Cl, C—H...Cl, C—H...O and C—H...π interactions between symmetry-related molecules together with π–π stacking interactions between the imidazolium and benzene rings [centroid–centroid distance = 3.5690 (15 Å] and between the benzene rings [centroid–centroid distance = 3.7223 (14 Å].

  3. 7-(2,2-Dimethylpropanamido-2-methyl-1,8-naphthyridin-1-ium chloride monohydrate

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    Shyamaprosad Goswami

    2009-02-01

    Full Text Available The asymmetric unit of the title compound, C14H18N3O+·Cl−·H2O, comprises a substituted amido–naphthyridine cation, a chloride anion and a water molecule of crystallization. Intramolecular C—H...O hydrogen bonds generate six-membered rings, producing an S(6 ring motif. The amido group is twisted from the naphthyridine ring, making a dihedral angle of 17.65 (7°. The crystal structure is stabilized by intermolecular N—H...O, N—H...Cl, O—H...Cl (× 2, and C—H...O (× 2 hydrogen bonds. These interactions linked neighbouring molecules into chains along the a and b axes of the crystal, thus forming molecular sheets parallel to the (001 plane.

  4. 2-(4-Fluorophenyl-5,6-methylenedioxy-3-phenylsulfinyl-1-benzofuran monohydrate

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    Pil Ja Seo

    2012-02-01

    Full Text Available In the title compound, C21H13FO4S·H2O, the dihedral angles between the mean plane of the benzofuran fragment (r.m.s. deviation = 0.005 Å and the pendant 4-fluorophenyl and phenyl rings are 6.24 (7 and 83.39 (6°, respectively. In the crystal, molecules are linked by O—H...O and C—H...O hydrogen bonds.

  5. Electron paramagnetic resonance dosimetry and dating potential of whewellite (calcium oxalate monohydrate)

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, J. [Medical Physics and Applied Radiation Sciences Unit, McMaster University, 1280 Main Street West, Hamilton, Ontario, L8S 4K1 (Canada)], E-mail: thompjw@mcmaster.ca; Schwarcz, H.P. [School of Geography and Earth Sciences, McMaster University, 1280 Main Street West, Hamilton, Ontario, L8S 4K1 (Canada)

    2008-08-15

    We use electron paramagnetic resonance (EPR) to demonstrate the presence of radiation-induced paramagnetic species in synthetic whewellite (CaC{sub 2}O{sub 4}.H{sub 2}O), with the primary EPR signal at g=2.0042. The radiosensitive EPR signal has a lifetime of at least 1 year. Freshly synthesized whewellite also displays a paramagnetic signal that increases in intensity upon exposure to fluorescent light. Although the widespread occurrence of natural whewellite suggests applications in geological or archaeological dating, no corresponding radiosensitive EPR signal has been identified in samples of natural whewellite.

  6. Two new cobalt-zinc orthophosphate monohydrates: hydrothermal synthesis, crystal structures and thermal investigation.

    Science.gov (United States)

    Sørensen, Morten B; Hazell, Rita G; Bentien, Anders; Bond, Andrew D; Jensen, Torben R

    2005-02-07

    Two new cobalt zinc orthophosphate hydrates with similar chemical formula, (CoxZn(1-x))3(PO4)2.H2O, but different composition and structure, have been prepared by systematic hydrothermal synthesis from the system nCo(CH3COO)2 : (1 -n)Zn(CH(3)COO)2 : 3.5H3PO4 : 2.1(CH3)2NH(CH2)3NH2:144H2O (0 project. Magnetic susceptibility measurements for 1 and 2 are consistent with the chemical compositions determined by the single-crystal X-ray analyses and with the presence of Co2+. The range for possible Co/Zn substitution in 1 and 2(assessed by EDX analysis) is relatively small: x lies in the range 0.74-0.80 (+/- 0.05) for 1 and 0.23-0.28 (+/- 0.05) for 2. Thermal investigation of 1 and 2 by thermogravimetry (TG), differential thermal analysis (DTA) and differential scanning calorimetry (DSC) shows that both materials transform to gamma-(CoxZn(1-x))3(PO4)2 when heated to 518 and 435 degrees C, respectively, with enthalpy changes for complete dehydration of DeltaH= 41.9 and 53.5 kJ mol(-1), respectively. Dehydration of 1 occurs in a single irreversible step, while that of 2 occurs over a greater temperature range and proceeds via several steps. A new phase, (CoxZn(1-x))3(PO4)2.0.27H2O, is formed when 2 is heated to 357 degrees C.

  7. catena-Poly[bis(sulfamethoxazolium [[trichloridocadmate(II]-μ-chlorido] monohydrate

    Directory of Open Access Journals (Sweden)

    Annamalai Subashini

    2008-01-01

    Full Text Available In the title compound, {(C10H12N3O3S2[CdCl4]·H2O}n, the CdII atom is five-coordinate with a distorted trigonal–bipyramidal geometry formed by chloride ions. The Cd atom and two of the Cl atoms lie on a mirror plane. The cation is protonated on the amino group N atom; it is not coordinated to cadmium, but is hydrogen bonded to the chlorido ligands. Each water molecule bridges two chlorido ligands, generating ring motifs along the –Cd—Cl—Cd– chains. The isoxazole unit and the amide groups are linked through a pair of N—H...N hydrogen bonds. The crystal structure is stabilized by N—H...O, O—H...Cl, C—H...N, N—H...Cl and C—H...O hydrogen bonds.

  8. (E-2-[4-(Diethylaminostyryl]-1-methylquinolin-1-ium 4-chlorobenzenesulfonate monohydrate

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    Suchada Chantrapromma

    2014-04-01

    Full Text Available The asymmetric unit of the title hydrated salt, C22H25N2+·C6H4ClO3S−·H2O, comprises two 2-[4-(diethylaminostyryl]-1-methylquinolin-1-ium cations, two 4-chlorobenzenesulfonate anions and two solvent water molecules. One ethyl group of both cations displays disorder over two positions in a 0.659 (2:0.341 (2 ratio in one molecule and in a 0.501 (2:0.499 (2 ratio in the other. The sulfonate group of one anion is also disordered over two positions in a 0.893 (7:0.107 (7 ratio. The dihedral angle between the mean plane of the quinolinium ring system and that of benzene ring is 10.57 (18° in one cation and 14.4 (2° in the other. In the crystal, cations, anions and water molecules are linked into chains along the [010] direction by O—H...Osulfonate hydrogen bonds, together with weak C—H...Osulfonate and C—H...Cl interactions. The cations are stacked by π–π interactions, with centroid–centroid distances in the range 3.675 (2–4.162 (3 Å.

  9. Crystal structure of (E-4-hydroxy-N′-(3-hydroxybenzylidenebenzohydrazide monohydrate

    Directory of Open Access Journals (Sweden)

    William T. A. Harrison

    2014-09-01

    Full Text Available In the title benzohydrazide hydrate, C14H12N2O3·H2O, the dihedral angle between the aromatic rings is 58.11 (6° and the C=O and N—H groups adopt an anti orientation. The main twist in the molecule occurs about the C(=O—Car (ar = aromatic bond, with an N—C(=O—Car—Car torsion angle of −43.5 (2°. In the crystal, the components are linked by N—H...O, O—H...N and O—H...O hydrogen bonds. These interactions generate [10-1] chains, with adjacent organic molecules linked by inversion symmetry generating either pairs of N—H...O links [R22(16 loops] or pairs of O—H...O links [R22(20 loops]. Pairs of water molecules are located in the R22(20 loops and form their own O—H...O and O—H...N hydrogen bonds to adjacent organic molecules in the chain. Finally, an interchain O—H...O hydrogen-bond link from the 4-hydroxy group generates (010 sheets.

  10. Chlorido[(E-2-hydroxy-6-(isonicotinoylhydrazonomethylphenyl]mercury(II monohydrate

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    Su-Zhen Bai

    2009-07-01

    Full Text Available The asymmetric unit of the title compound, [Hg(C13H10N3O2Cl]·H2O, contains two independent mercury(II complexes with slightly different conformations, related via a pseudo-inversion centre, and two water molecules. The HgII atoms show a typical linear geometry to a C atom of the benzene ring and to a Cl atom. A benzene C and the azomethine N atom chelate the HgII atoms with weak intramolecular Hg...N bonding distances of 2.735 (3 and 2.739 (3 Å, respectively. The resulting five-membered metallacycles are nearly coplanar with the benzene rings [dihedral angles = 0.9 (1 and 0.7 (1°], while the pyridine rings make dihedral angles with the benzene units of 58.17 (1 and 56.58 (1°. In the crystal structure, the HgII complexes are linked by hydroxy donor and pyridine acceptor groups into chains along [010]. The water molecules connect the complexes through intermolecular O—H...Ocarbonyl bonds in the a-axis direction, and the azomethine H atoms donate towards the water O atoms, forming a three-dimensional network of intermolecular O—H...N, O—H...O and N—H...O hydrogen bonds.

  11. Aquachloridobis(2-{[3-(morpholin-4-ylpropyl]iminomethyl}phenolatomanganese(III monohydrate

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    Nurul Azimah Ikmal Hisham

    2011-08-01

    Full Text Available In the title compound, [Mn(C14H19N2O22Cl(H2O]·H2O, the MnIII atom is N,O-chelated by two monoanionic Schiff bases, forming two six-membered chelate rings. One Cl atom and one water molecule in trans positions complete a distorted octahedral geometry around the metal atom. In the crystal, the complex molecules and the uncoordinated water molecules are connected via O—H...N, O—H...O and O—H...Cl hydrogen bonds into layers parallel to the ac plane and these are consolidated by C—H...π interactions. The layers are further linked into a three-dimensional network through C—H...O interactions.

  12. Bis[1-hydroxyethylidenediphosphonato(1−](1,10-phenanthrolinenickel(II monohydrate

    Directory of Open Access Journals (Sweden)

    Qitao Liu

    2008-02-01

    Full Text Available In the mononuclear title compound, [Ni(C2H6O7P22(C12H8N2]·H2O, the NiII atom (site symmetry 2 is bonded to two phosphate-based O,O′-bidentate chelate ligands and one N,N′-bidentate 1,10-phenanthroline ligand, resulting in a slightly distorted cis-NiN2O4 octahedral geometry. In the crystal structure, pairs of complexes are linked by double hydrogen bonds, forming a one-dimensional chain-like structure. Aromatic π–π stacking interactions [centroid–centroid separation = 3.768 (2 Å] and further hydrogen bonds generate a two-dimensional structure. The water O atom also lies on a crystallographic twofold axis.

  13. 75 FR 16346 - Ophthalmic and Topical Dosage Form New Animal Drugs; Orbifloxacin, Mometasone Furoate Monohydrate...

    Science.gov (United States)

    2010-04-01

    ... amending the animal drug regulations to reflect approval of a new animal drug application (NADA) filed by Intervet, Inc. The NADA provides for the veterinary prescription use of a suspension containing... Livingston Ave., Roseland, NJ 07068, filed NADA 141-266 that provides for veterinary prescription use of...

  14. Tetrakis(8-quinolinolato-κ2N,Ohafnium(IV dimethylformamide solvate monohydrate

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    Johannes A. Viljoen

    2010-05-01

    Full Text Available In the title compound, [Hf(C9H6NO]·C3H7NO·H2O, the hafnium(IV atom is coordinated by four 8-quinolinolate (Ox ligands, forming a slightly distorted square-antiprismatic coordination polyhedron. The crystal packing is controlled by O—H...O and C—H...O hydrogen-bonding interactions and π–π interactions between quinoline ligands of neighbouring molecules. The interplanar distances vary between 3.150 (1 and 3.251 (2 Å, while centroid–centroid distances vary from 3.589 (1 to 4.1531 (1 Å.

  15. Poly[[hexakis(μ-benzene-1,4-dicarboxylatooctakis(N,N-dimethylacetamidehexamanganese(II] monohydrate

    Directory of Open Access Journals (Sweden)

    Ying Zhang

    2011-07-01

    Full Text Available In the title compound, {[Mn6(C8H4O46(C4H9NO8]·H2O}n, two of the Mn atoms are six-coordinated by six O atoms from three benzene-1,4-dicarboxylate (bdc ligands and two trans DMA (dimethylacetamide molecules, whereas two other Mn atoms, located on inversion centers, are both in octahedral coordinations by six bdc O atoms. The discrete trinuclear manganese secondary building units (SBU of Mn3(O2CR6 ({–Mn—Mn—Mn-} are linked through bdc ligands, forming a chain, while the discrete trinuclear SBU of {–Mn—Mn—Mn-} are bridged, forming another chain]. The two types of chains are linked through bdc ligands, resulting in the formation of a layer with 36 topology. Weak O—H...O and O—H...N hydrogen-bonding interactions involving the disordered water molecule (half-occupation extend the two-dimensional layers into a three-dimensional supramolecular framework.

  16. Diaquabis(1,10-phenanthrolinenickel(II tetrakis(cyanido-κCnickelate(II tetrahydrofuran solvate monohydrate

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    Jun Wang

    2010-10-01

    Full Text Available The title complex, [Ni(C12H8N22(H2O2][Ni(CN4]·C4H8O·H2O, consists of a cationic [Ni(C12H8N22(H2O2]2+ unit, an anionic [Ni(CN4]2− unit, one uncoordinated water and one tetrahydrofuran molecule. In the cationic unit, the Ni2+ atom is coordinated by four N atoms and two O atoms from two 1,10-phenanthroline ligands and two water molecules in a distorted octahedral coordination environment. In the anionic unit, the Ni2+ atom is in a square-planar coordination by four C atoms from four monodentate terminal cyanide ligands. O—H...N and O—H...O hydrogen bonds link neighboring cationic and anionic units, forming a three-dimensional supramolecular network. The interstitial tetrahydrofuran molecule is independently disordered over two sites in a 1:1 ratio.

  17. 2-(2-Hydroxyphenyl-4,5-dimethyl-1H-imidazol-3-ium acetate monohydrate

    Directory of Open Access Journals (Sweden)

    Chong-Bo Liu

    2008-10-01

    Full Text Available In the title compound, C11H13N2O+·C2H3O2−·H2O, the dihedral angle between the benzene ring and the imidazole ring is 7.83 (6°. In the crystal structure, N—H...O and O—H...O hydrogen bonds form a two-dimensional network. All the methyl H atoms are disorderd over two sites with equal occupancies.

  18. Rare calcium oxalate monohydrate calculus attached to the wall of the renal pelvis.

    Science.gov (United States)

    Grases, Felix; Costa-Bauza, Antonia; Prieto, Rafael M; Saus, Carlos; Servera, Antonio; García-Miralles, Reyes; Benejam, Joan

    2011-04-01

    Most renal calculi can be classified using well-established criteria in a manner that reflects both composition and fine structure under specific pathophysiological conditions. However, when a large patient population is considered, rare renal calculi invariably appear, some of which have never been classified; careful study is required to establish stone etiology in such cases. The patient in the present case report formed two types of calculi. One was attached on the wall of the renal pelvis near the ureter and part of the calculus was embedded inside pelvic renal tissue. The calculus developed on an ossified calcification located in the pelvis tissue. Current knowledge on the development of calcification in soft tissues suggests a pre-existing injury as an inducer of its development. A mechanism of calculus formation is proposed. The second stone was a typical jack-stone calculus.

  19. 1,4-Diazoniabicyclo[2.2.2]octane tetrachloridocadmate(II monohydrate

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    Tarek Ben Rhaiem

    2014-05-01

    Full Text Available The asymmetric unit of the title compound (C6H14N2[CdCl4]·H2O contained one 1,4-diazabicyclo[2.2.2]octane dication, a tetrahedral CdCl42− anion and a lattice water molecule. In the crystal, the solvate water molecule interacts with the cationic and anionic species via N—H...O and O—H...Cl [O...Cl = 3.289 (7 Å] hydrogen-bond interactions, respectively, leading to a layered supramolecular structure extending parallel to (011.

  20. 1-(4-Hydroxyphenylpiperazine-1,4-diium tetrachloridocobalt(II monohydrate

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    Marwa Mghandef

    2014-02-01

    Full Text Available The asymmetric unit of the title inorganic–organic hybrid compound, (C10H16N2O[CoCl4]·H2O, consists of a tetrahedral [CoCl4]2− anion, together with a [C10H18N2O]2+ cation and a water molecule. Crystal cohesion is achieved through N—H...Cl, O—H...Cl and N—H...O hydrogen bonds between organic cations, inorganic anions and the water molecules, building up a three-dimensional network.

  1. cis-Difluoridobis(1,10-phenanthroline)chromium(III) perchlorate monohydrate

    DEFF Research Database (Denmark)

    Birk, Torben; Bendix, Jesper; Weihe, Högni

    2008-01-01

    The title complex, [CrF(2)(C(12)H(8)N(2))(2)]ClO(4)·H(2)O, displays a slightly distorted octa-hedral coordination geometry around the central chromium(III) ion. The Cr environment is composed of a cis arrangement of two 1,10-phenanthroline [average Cr(III)-N = 2.0726 (10) Å] and two fluoride...

  2. Synthesis, crystal structure, vibrational and dielectric properties of di-benzyl-ammonium selenite monohydrate

    Science.gov (United States)

    Jmal, Ameni; Oueslati, Abderrazek; Hamdi, Besma; Jarraya, Khaled

    2017-02-01

    The new hybrid compound [C6H5CH2NH3]2·SeO3·H2O was synthesized and found to crystallize in the triclinic space group P 1 bar . This structure can be described as an alternation between organic and inorganic chains connected by two types of N-Hrad O and O-Hrad O hydrogen bonds. The two and antiparallel cations [C6H5CH2NH3]+are arranged in a face-to-face pattern with a distance of 3.911(10)Å between them, indicating the existence of π-π interaction. The thermal properties show that the mass losses take place in three steps, which correspond to dehydration and degradation of the title compound. The IR and Raman spectra prove the existence and independence of the organic and inorganic groups as well as a water molecule. The equivalent circuit is modeled by a combination series of two parallel R-CPE circuits. Dielectric studies show that this material is ionic-protonic conductor at low temperature and becomes electronic one at high temperature.

  3. 2-(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yloxyacetic acid monohydrate

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    Lin-Tao Yang

    2010-06-01

    Full Text Available In the title compound, C12H14O4·H2O, the dihydrobenzofuran ring adopts an envelope conformation with the substituted C atom 0.142 (1 Å out of the least-squares plane. In the crystal, the components are linked via intermolecular Owater—H...O and O—H...Owater hydrogen-bonding interactions, forming a three-dimensional network.

  4. Potassium 3-formyl-[1,1′-biphenyl]-4-olate monohydrate

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    Ryoji Moriwaki

    2017-09-01

    Full Text Available The title salt, K+·C13H9O2−·H2O, was synthesized from 5-bromosalicylaldehyde and a phenylboronic acid derivative using the Suzuki–Miyaura cross-coupling reaction (Miyaura & Suzuki, 1979. In addition to the intermolecular interactions between the charged species, two O—H...O hydrogen bonds involving the isolated water molecules further stabilize the crystal packing of the title salt leading to the formation of a three-dimensional framework structure.

  5. Influence of supersaturation and structurally related additives on the crystal growth of α-lactose monohydrate

    Science.gov (United States)

    Garnier, Stéphanie; Petit, Samuel; Coquerel, Gérard

    2002-01-01

    It is shown that increasing the supersaturation during crystal growth of the title compound in water at room temperature induces an important increase in the mean crystal size, which can be explained by taking into account the role of the solvent and that of the β-lactose anomer acting as large scale impurities in the crystallizing medium. Among the six structurally related additives tested, four of them lead to significant morphological changes, due to their anisotropic adsorption abilities. Depending on the nature of the additive, crystal habit varies from "elongated" along the b direction or "flattened" along the a axis. These data could be rationalized by a careful analysis of the 3D hydrogen bond network and by using molecular modelling for the simulation of the adsorption mechanisms, assuming that adsorption ability and desorption difficulty were directly dependent on the proportion of preserved intermolecular hydrogen bonds.

  6. 4-(5-Amino-1H-1,2,4-triazol-3-ylpyridinium chloride monohydrate

    Directory of Open Access Journals (Sweden)

    Victor M. Chernyshev

    2011-02-01

    Full Text Available In the cation of the title compound, C7H8N5+·Cl−·H2O, the mean planes of the pyridine and 1,2,4-triazole rings form a dihedral angle of 2.3 (1°. The N atom of the amino group adopts a trigonal–pyramidal configuration. The N atom of the pyridine ring is protonated, forming a chloride salt. In the crystal, intermolecular N—H...O, N—H...N, N—H...Cl and O—H...Cl hydrogen bonds link the cations, anions and water molecules into layers parallel to the (1, 0, {script{1over 2}} plane.

  7. (E-N′-[3-(4-Chlorobenzoyloxybenzylidene]pyridine-4-carbohydrazide acetic acid monosolvate monohydrate

    Directory of Open Access Journals (Sweden)

    Zhi Fan

    2012-05-01

    Full Text Available In the Schiff base molecule of the title compound, C20H14ClN3O3·CH3COOH·H2O, the central benzene ring makes dihedral angles of 36.26 (7 and 27.59 (8°, respectively, with the terminal chlorophenyl and pyridine rings. In the crystal, the three components are linked by O—H...O, N—H...O, O—H...N and C—H...O hydrogen bonds into a double-tape structure along the a axis.

  8. Bis{2,6-bis[(2-hydroxy-5-methylphenyliminomethyl]pyridine} monohydrate

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    Muhammet Kose

    2011-12-01

    Full Text Available The title compound, 2C21H19N3O2·H2O, was synthesized by a Schiff base condensation of 2,6-diformylpyridine with 2-amino-4-methylphenol in ethanol. In the crystal, two molecules of 2,6-bis[(2-hydroxy-5-methylphenyliminomethyl]pyridine dimerize via hydrogen bonding to a water molecule, which lies on a twofold axis. There are also intramolecular phenol–imine hydrogen bonds. The dimers are further linked via π–π (phenyl–pyridine [centroid–centroid distance = 3.707 (2 Å] and π–π edge-to-edge [3.392 (2 Å] interactions. The dihedral angles between the central ring and the two pendant rings are 11.46 (8 and 2.06 (8° while the pendant rings make a dihedral angle of 10.14 (8°.

  9. Bis(tetra-ethyl-ammonium) bis-(hydrogen l-tartrate) l-tartaric acid monohydrate.

    Science.gov (United States)

    Rajalakshmi, M; Indirajith, R; Gopalakrishnan, R; Ramamurthi, K; Stoeckli-Evans, Helen

    2011-06-01

    In the title compound, 2C(8)H(20)N(+)·2C(4)H(5)O(6) (-)·C(4)H(6)O(6)·H(2)O, the presence of the two tetra-ethyl-ammonium cations is balanced by two hydrogen l-tartrate anions. Also present in the asymmetric unit are a mol-ecule of l-tartaric acid and a water mol-ecule. The various components are linked by O-H⋯O hydrogen bonds. In the crystal, two-dimensional networks are formed via O-H⋯O hydrogen bonds and C-H⋯O inter-actions involving the water mol-ecule, the hydrogen l-tartrate anions and the l-tartaric acid mol-ecules. These layers, which stack along [001], are separated by tetra-ethyl-ammonium cations. The latter are also involved in C-H⋯O inter-actions with the anions and the l-tartaric acid and water mol-ecules participating in the two-dimensional network.

  10. Phase transition and proton exchange in 1,3-diazinium hydrogen chloranilate monohydrate

    Energy Technology Data Exchange (ETDEWEB)

    Asaji, T., E-mail: asaji@chs.nihon-u.ac.jp; Hoshino, M. [Nihon University, Department of Chemistry, Graduate School of Integrated Basic Sciences (Japan); Ishida, H. [Okayama University, Department of Chemistry, Faculty of Science (Japan); Konnai, A. [National Maritime Research Institute, Navigation and System Engineering Department (Japan); Shinoda, Y. [Bruker AXS K. K. (Japan); Seliger, J. [University of Ljubljana, Faculty of Mathematics and Physics (Slovenia); Zagar, V. [Jozef Stefan Institute (Slovenia)

    2010-06-15

    In the hydrate crystal of 1:1 salt with 1,3-diazine and chloranilic acid (H{sub 2}ca), (1,3-diazineH){center_dot}H{sub 2}O{center_dot}Hca, an unique hydrogen-bonded molecular aggregate is formed. There exists proton disorder in the N-H...O hydrogen bond between 1,3-diazinium ion and water (H{sub 2}O) of crystallization. In order to reveal dynamic aspect of this disorder, {sup 35}Cl NQR measurements were conducted. Two resonance lines observed at 35.973 and 35.449 MHz at 321 K split into four lines below T{sub c} = 198 K clearly showing occurrence of a solid-solid phase transition; 36.565, 36.357, 36.011, 35.974 MHz at 77 K. Temperature dependence of spin-lattice relaxation time T{sub 1} in high-temperature phase was observed to obey an Arrhenius-type relation with the activation energy of 8.5 kJ mol{sup - 1}. This result leads to the conclusion that proton exchange in the N-H...O hydrogen bond takes place in the high-temperature phase. Specific heat measurements by DSC resulted in the transition entropy {Delta}S = 1.3 J K{sup - 1} per 1 mole [(1,3-diazineH){center_dot}H{sub 2}O{center_dot}Hca]{sub 2} which is far less than 2R ln2 = 11.5 J K{sup - 1} mol{sup - 1}. It is expected that proton exchange in the two hydrogen bonds within the aggregate does not occur independently but concertedly with strong correlation in the high-temperature phase.

  11. Aqua(hippuratobis(1,10-phenanthrolinecobalt(II nitrate monohydrate

    Directory of Open Access Journals (Sweden)

    Gui-Quan Guo

    2010-11-01

    Full Text Available In the title compound, [Co(C9H8NO3(C12H8N22(H2O]NO3·H2O, the CoII atom is six-coordinated by a carboxylate O atom of the hippurate (Hc anion, a water O atom and four N atoms from two 1,10-phenanthroline ligands in a distorted octahedral geometry. The uncoordinated O atom of the hippuric acid anion is involved in an intramolecular hydrogen bond to the coordinated water molecule. The crystal packing is stabilized by intermolecular O—H...O hydrogen bonds involving the Hc anions, the coordinated water molecule, the nitrate anion and the uncoordinated water molecule.

  12. 4-Amino-pyridinium 5-carb-oxy-penta-noate monohydrate.

    Science.gov (United States)

    Raj, S Alfred Cecil; Sinthiya, A; Varghese, Babu

    2012-07-01

    In the title hydrated salt, C(5)H(7)N(2) (+)·C(6)H(9)O(4) (-)·H(2)O, the carb-oxy H atom is disordered over two positions with equal occupancy. In the crystal, O atoms of the 5-carb-oxy-penta-noate anion link the 4-amino-pyridinium cations and water mol-ecules into a three-dimensional network via N-H⋯O hydrogen bonds. The crystal structure is further consolidated by O-H⋯O hydrogen bonds involving the anion and the solvent water mol-ecule.

  13. 2-(3-Amino-pyridinium-1-yl)-3-carb-oxy-propano-ate monohydrate.

    Science.gov (United States)

    Millán Corrales, Guadalupe; Morales-Morales, David; Hernández-Ortega, Simón; Campos-Gaxiola, José J; Cruz Enríquez, Adriana

    2012-03-01

    The title compound, C(9)H(10)N(2)O(4)·H(2)O, was obtained as a zwitterion derived from the nucleophilic attack of 3-amino-pyridine on the fumaric α,β-system. Within the molecule, the amino-pyridine moiety and the carboxyl-ate and carb-oxy-lic acid fragments form dihedral angles of 68.6 (2) and 62.8 (2)°, respectively. The geometry adopted by the mol-ecule does not allow the formation of centrosymmetric dimeric hydrogen-bonded units; instead chains along the a axis are linked by COO-H⋯OOC motifs. These chains are inter-connected by N-H⋯O and O-H⋯O hydrogen bonds involving the carb-oxy-lic acid and carboxyl-ate units and the solvent water mol-ecules.

  14. 4-Nitro-anilinium 3-carb-oxy-4-hy-droxy-benzene-sulfonate monohydrate.

    Science.gov (United States)

    Sivakumar, P K; Kumar, M Krishna; Chakkaravarthi, G; Kumar, R Mohan; Kanagadurai, R

    2013-10-05

    In the title hydrated salt, C6H7N2O2 (+)·C7H5O6S(-)·H2O, the benzene ring of the cation makes a dihedral angle of 1.32 (19)° with the attached nitro group. In the anion, an intra-molecular O-H⋯O hydrogen bond with an S(6) ring motif is formed between the carb-oxyl and hy-droxy groups; the dihedral angle between the carb-oxyl group and the benzene ring is 8.76 (8)°. The crystal structure exhibits inter-molecular N-H⋯O, O-H⋯O, C-H⋯O, and π-π [centroid-centroid distances = 3.6634 (9) and 3.7426 (9) Å] inter-actions to form a three-dimensional network.

  15. N-(4-Chloro-1,3-benzothiazol-2-yl-2-(3-methylphenylacetamide monohydrate

    Directory of Open Access Journals (Sweden)

    H. S. Yathirajan

    2011-10-01

    Full Text Available In the title compound, C16H13ClN2OS·H2O, the dihedral angle between the mean planes of the benzothiazole ring system and the methylphenyl ring is 79.3 (6°. The crystal packing features intermolecular O—H...N, O—H...O and N—H...O hydrogen bonds involving the water molecule and weak C—H...O, C—H...Cg and π–π stacking interactions [centroid–centroid distances = 3.8743 (7, 3.7229 (7 and 3.7076 (8 Å].

  16. 4-(1,3-Benzothiazol-2-yl-N-(2-pyridylmethylaniline monohydrate

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    Qing-Zhi Wang

    2009-01-01

    Full Text Available In the title compound, C19H15N3S·H2O, the benzothiazole ring system forms a dihedral angle of 7.22 (1° with the benzene ring and the benzene ring forms a dihedral angle of 80.89 (1° with the pyridine ring. An intramolecular N—H...O interaction is present. The crystal structure is stablized by intermolecular O—H...N hydrogen bonds, π–π [centroid–centroid distances = 3.782 (1, 3.946 (1 and 3.913 (1 Å] and C—H...π interactions, forming a three dimensional-network.

  17. 1,3-Di-1-adamantylimidazolium (phthalocyaninatolithium(I acetone hemisolvate monohydrate

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    David A Grossie

    2009-01-01

    Full Text Available The asymmetric unit of the title compound, (C23H33N2[Li(C32H16N8]·0.5C3H6O·H2O, consists of two symmetry-unrelated lithium phthalocyanine (LiPc− half-anions, centered at (1,0,0 and (0,{script{1over 2}},0, respectively, the bis(adamantylimidazolium cation (BAI+, occupying a general site, an acetone molecule, disordered about the inversion centre at (0, {script{1over 2}}, {script{1over 2}} and a water molecule at a general site. The LiPc− anions pack in a stepped pattern enclosing the bis(adamantylimidazolium cation. Attractions between the anion and cation are mediated by a water molecule which forms O—H...N hydrogen bonds. In addition, two C—H...O interactions are seen.

  18. O-Toluic Acid Monomer and Monohydrate: Rotational Spectra, Structures, and Atmospheric Implications

    Science.gov (United States)

    Schnitzler, Elijah G.; Zenchyzen, Brandi L. M.; Jäger, Wolfgang

    2015-06-01

    Clusters of carboxylic acids with water, sulfuric acid, and other atmospheric species potentially increase the rate of new particle formation in the troposphere. Here, we present high-resolution pure rotational spectra of o-toluic acid and its complex with water in the range of 5-14 GHz, measured with a cavity-based molecular beam Fourier-transform microwave spectrometer. In both the monomer and the complex, the carboxylic acid functional group adopts a syn- conformation, with the acidic proton oriented away from the aromatic ring. In the complex, water participates in two hydrogen bonds, forming a six-membered intermolecular ring. Despite its large calculated c-dipole moment, no c-type transitions were observed for the complex, because of a large amplitude "wagging" motion of the unbound hydrogen of water, similar to the case of the benzoic acid-water complex. No methyl internal rotation splittings were observed, consistent with a high barrier (7 kJ mol-1) calculated for the monomer at the B3LYP/6-311++G(d,p) level of theory. Using statistical thermodynamics, experimental rotational constants were combined with a theoretical frequency analysis and binding energy to give an estimate of the percentage of hydrated acid in the atmosphere under various conditions. F. Riccobono, et al., Science, 344, 717 (2014). R. Zhang, et al., Science, 304, 1487 (2004). E. G. Schnitzler and W. Jäger, Phys. Chem. Chem. Phys., 16, 2305 (2014).

  19. 3-(Aminocarbonylpyridinium diaqua-bis(pyridine-2,6-dicarboxylatobismuthate(III monohydrate

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    Janet Soleimannejad

    2012-07-01

    Full Text Available The asymmetric unit of the ionic title compound, (C6H7N2O[Bi(C7H3NO42(H2O2]·H2O or (acpyH[Bi(pydc2(H2O2]·H2O, contains an [Bi(pydc2(H2O2]− anion (where pydcH2 is pyridine-2,6-dicarboxylic acid, a protonated 3-(aminocarbonylpyridine as counter-ion, (acpyH+, and one uncoordinated water molecule. The anion is an eight-coordinate complex with a square-antiprismatic geometry around the BiIII atom. In the crystal, extensive O—H...O and N—H...O hydrogen bonds, as well as ion pairing, C=O...π interactions [O...centroid distance = 3.583 (5 Å], π–π stacking [centroid–centroid distance = 3.864 (3 Å], and C—H...π and C—H...O interactions, play an important role in the formation and stabilization of the three-dimensional supramolecular structure.

  20. Tris(2,2′-bipyridinecopper(II pentacyanidonitrosoferrate(II methanol disolvate monohydrate

    Directory of Open Access Journals (Sweden)

    Julia A. Rusanova

    2013-04-01

    Full Text Available The title complex [Cu(C10H8N23][Fe(CN5(NO]·2CH3OH·H2O, consists of discrete [Cu(bpy3]2+ cations (bpy is 2,2′-bipyridine, [Fe(CN5NO]2− anions and solvent molecules of crystallization (two methanol molecules and one water molecules per asymmetric unit. The CuII ion adopts a distorted octahedral environment, coordinated by six N atoms from three bpy ligands. The cation charge is balanced by a nitroprusside counter-anion, which has a slightly distorted octahedral coordination geometry. In the crystal, anions and solvent molecules are involved in O—H...N and O—H...O hydrogen bonds, which form chains along [100]. The cations are located between these chains.

  1. 1-Benzyl-piperazine-1,4-diium bis-(perchlorate) monohydrate.

    Science.gov (United States)

    Kaabi, Kamel; El Glaoui, Meher; Jeanneau, Erwann; Rzaigui, Mohamed; Ben Nasr, Cherif

    2010-06-23

    In the title compound, C(11)H(18)N(2) (2+)·2ClO(4) (-)·H(2)O, one perchlor-ate anion is disordered over two orientations in a 0.66 (3):0.34 (3) ratio. Inter-molecular O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds link the cations, anions and water mol-ecules into ribbons extending along [100].

  2. 1-Benzyl­piperazine-1,4-diium bis­(perchlorate) monohydrate

    Science.gov (United States)

    Kaabi, Kamel; El Glaoui, Meher; Jeanneau, Erwann; Rzaigui, Mohamed; Ben Nasr, Cherif

    2010-01-01

    In the title compound, C11H18N2 2+·2ClO4 −·H2O, one perchlor­ate anion is disordered over two orientations in a 0.66 (3):0.34 (3) ratio. Inter­molecular O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds link the cations, anions and water mol­ecules into ribbons extending along [100]. PMID:21587939

  3. Aqua{N-[1-(2-oxidophenylethylidene]-l-serinato}copper(II monohydrate

    Directory of Open Access Journals (Sweden)

    Qin-Long Peng

    2009-12-01

    Full Text Available In the title compound, [Cu(C11H11NO4(H2O]·H2O, each CuII ion is four-coordinated by one N and two O atoms from the tridentate Schiff base ligand, and by one O atom from the coordinated water molecule in a distorted square-planar geometry. Intermolecular O—H...O hydrogen bonds link complex molecules and solvent water molecules into flattened columns propagated in [100].

  4. (S-2-(2-Pyrrolidinio-1H-benzimidazol-3-ium dichloride monohydrate

    Directory of Open Access Journals (Sweden)

    Dai Jing

    2009-06-01

    Full Text Available In the title compound, C11H15N32+·2Cl−·H2O, one N atom of the imidazole ring and the N atom of the pyrrolidine ring are protonated. The crystal structure is stabilized by aromatic π–π interactions between the benzene rings of neighbouring benzimidazole systems [centroid–centroid duistance = 3.712 (2 Å]. The crystal structure is further stabilized by intermolecular N—H...Cl, O—H...Cl and N—H...O hydrogen bonds.

  5. Gas-phase spectroscopy of protonated adenine, adenosine 5′-monophosphate and monohydrated ions

    DEFF Research Database (Denmark)

    Pedersen, S.O.; Støchkel, K.; Byskov, C.S.

    2013-01-01

    Microsolvation of chromophore ions commonly has large effects on their electronic structure and as a result on their optical absorption spectra. Here spectroscopy of protonated adenine (AdeH+) and its complex with one water molecule isolated in vacuo was done using a home-built mass spectrometer...... in combination with a tuneable pulsed laser system. Experiments also included the protonated adenosine 5′-monophosphate nucleotide (AMPH+). In the case of bare AdeH+ ions, one-photon absorption leads to four dominant fragment ions corresponding to ammonium and ions formed after loss of either NH3, HCN, or NH2CN...

  6. N-{2-[2-(5-Methyl-1H-pyrazol-3-ylacetamido]phenyl}benzamide monohydrate

    Directory of Open Access Journals (Sweden)

    Karim Chkirate

    2017-02-01

    Full Text Available The asymmetric unit of the title compound, C19H18N4O2·H2O, comprises the U-shaped pyrazole derivative and a solvent water molecule. The molecular conformation is partly determined by an intramolecular N—H...O hydrogen bond. The crystal packing is directed by an extensive network of O—H...O, N—H...O, N—H...N and C—H...O hydrogen bonds together with C—H...π(ring contacts that generate a three-dimensional network.

  7. Dicobalt(II lead(II hydrogenphosphate(V phosphate(V hydroxide monohydrate

    Directory of Open Access Journals (Sweden)

    Lahcen El Ammari

    2012-05-01

    Full Text Available The title compound, Co2Pb(HPO4(PO4OH·H2O, which was synthesized under hydrothermal conditions, crystallizes in a new structure type. Except for two O atoms in general positions and two Co atoms on centres of symmetry, all other atoms in the asymmetric unit (1 Pb, 2 Co, 2 P, 8 O and 4 H are located on mirror planes. The structure is built up from two infinite linear chains, viz. 1∞[CoO2/1(H2O2/2O2/2] and 1∞[CoO2/1(OH2/2O2/2], of edge-sharing CoO6 octahedra running along [010]. Adjacent chains are linked to each other through PO4 and PO3(OH tetrahedra, leading to the formation of layers parallel to (100. The three-dimensional framework is formed by stacking along [100] of adjacent layers that are held together by distorted PbO8 polyhedra. Hydrogen bonds of the type O—H...O involving the water molecule are very strong, while those O atoms involving the OH groups form weak bifurcated and trifurcated hydrogen bonds.

  8. Acute renal failure in a young weight lifter taking multiple food supplements, including creatine monohydrate.

    Science.gov (United States)

    Thorsteinsdottir, Bjorg; Grande, Joseph P; Garovic, Vesna D

    2006-10-01

    We report a case of a healthy 24-year-old man who presented with acute renal failure and proteinuria while taking creatine and multiple other supplements for bodybuilding purposes. A renal biopsy showed acute interstitial nephritis. The patient recovered completely after he stopped taking the supplements. Creatine is a performance-enhancing substance that has gained widespread popularity among professional as well as amateur athletes. It is legal and considered relatively safe. Recently there have been case reports of renal dysfunction, including acute interstitial nephritis, associated with its use. Further studies are needed to evaluate the safety of creatine supplementation. It may be prudent to include a warning of this possible side effect in the product insert.

  9. Potassium N-bromo-2-nitro­benzene­sulfonamidate monohydrate

    Science.gov (United States)

    Gowda, B. Thimme; Foro, Sabine; Spandana, H. S.

    2012-01-01

    In the title compound, K+·C6H4BrN2O4S−·H2O, the K+ ion is hepta-coordinated by two O atoms from two different water mol­ecules, three sulfonyl O atoms from three N-bromo-2-nitro-benzene­sulfonamidate anions and two nitro O atoms from two N-bromo-2-nitro-benzene­sulfonamidate anions. The S—N distance of 1.576 (4) Å is consistent with an S=N double bond. The crystal structure is stabilized by inter­molecular O—H⋯N and O—H⋯Br hydrogen bonds which link the molecules into polymeric layers running parallel to the bc plane. PMID:23284341

  10. 4-Chloro-N-(3-methyl-benzo-yl)benzene-sulfonamide monohydrate.

    Science.gov (United States)

    Suchetan, P A; Foro, Sabine; Gowda, B Thimme; Prakash, M Shet

    2012-01-01

    In the title compound, C(14)H(12)ClNO(3)S·H(2)O, the dihedral angle between the sulfonyl and benzoyl benzene rings is 84.4 (2)°. In the crystal, every water mol-ecule forms four hydrogen bonds with three different mol-ecules of 4-chloro-N-(3-methyl-benzo-yl)benzene-sulfonamide. One of the water H atoms forms a bifurcated hydrogen bond with both the sulfonyl and the carbonyl O atoms of the same mol-ecule. Mol-ecules are linked into layers in the ab plane through N-H⋯O and O-H⋯O hydrogen bonds.

  11. Potassium N-bromo-4-chloro-2-methyl-benzene-sulfonamidate monohydrate.

    Science.gov (United States)

    Spandana, H S; Foro, Sabine; Gowda, B Thimme

    2013-01-01

    In the title compound, K(+)·C7H6BrClNO2S(-)·H2O, the K(+) cation is hepta-coordinated by two water O atoms, four sulfonyl O atoms of four different N-bromo-4-chloro-2-methyl-benzene-sulfonamidate anions, and one Br atom of one of the anions. The S-N distance of 1.584 (3) Å is consistent with an S=N double bond. In the crystal, the anions are linked into layers by O-H⋯Br and O-H⋯N hydrogen bonds.

  12. Potassium N-bromo-4-chloro-2-methyl­benzene­sulfonamidate monohydrate

    Science.gov (United States)

    Spandana, H. S.; Foro, Sabine; Gowda, B. Thimme

    2013-01-01

    In the title compound, K+·C7H6BrClNO2S−·H2O, the K+ cation is hepta­coordinated by two water O atoms, four sulfonyl O atoms of four different N-bromo-4-chloro-2-methyl­benzene­sulfonamidate anions, and one Br atom of one of the anions. The S—N distance of 1.584 (3) Å is consistent with an S=N double bond. In the crystal, the anions are linked into layers by O—H⋯Br and O—H⋯N hydrogen bonds. PMID:24046553

  13. In vitro and in vivo studies of creatine monohydrate supplementation to Duroc and Landrace pigs

    DEFF Research Database (Denmark)

    Young, Jette F.; Bertram, Hanne Christine; Theil, Peter Kappel

    2007-01-01

    . The abundance of insulin-like growth factor I and myostatin mRNA was decreased by CMH supplementation while that of type 1 IGF-receptor and creatine transporter was unaffected. Protein synthesis, increased in the myotubes from both breeds, indicating protein accretion, but no effect was observed on the m...

  14. 4-[(2E-2-(4-Chlorobenzylidenehydrazinylidene]-1-methyl-1,4-dihydropyridine monohydrate

    Directory of Open Access Journals (Sweden)

    Abdullah Aydın

    2010-06-01

    Full Text Available In the title compound, C13H12ClN3·H2O, the organic molecule is almost planar, with a dihedral angle of 3.22 (10° between the benzene and pyridine rings. The crystal structure is stabilized by O—H...N and C—H...O hydrogen bonding and π–π stacking interactions [centroid–centroid distances = 3.630 (1 and 3.701 (1 Å].

  15. A third monoclinic polymorph of 3,4,5-trihydroxybenzoic acid monohydrate

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    Güneş Demirtaş

    2011-06-01

    Full Text Available The title compound, C7H6O5·H2O, is a new polymorph of the structures reported by Jiang et al. (2000 [Acta Cryst. C56, 594–595] and Okabe et al. (2001 [Acta Cryst. E57, o764–o766]. The gallic acid molecule is essentially planar (r.m.s. deviation = 0.550 Å. An intramolecular O—H...O hydrogen bond occurs in the gallic acid molecule, which is linked to the water molecule by a further O—H...O hydrogen bond. In the crystal, the components are linked by O—H...O hydrogen bonds. The hydrogen-bonding pattern differs from those reported for the previous polymorphs.

  16. Effect of the Schiff base complex diaqua-(N-salicylidene-l-glutamato)copper(II) monohydrate on human tumor cells.

    Science.gov (United States)

    Konarikova, Katarina; Andrezalova, Lucia; Rapta, Peter; Slovakova, Marianna; Durackova, Zdenka; Laubertova, Lucia; Gbelcova, Helena; Danisovic, Lubomir; Bohmer, Daniel; Ruml, Tomas; Sveda, Martin; Zitnanova, Ingrid

    2013-12-05

    The aim of our study was to estimate cytostatic/cytotoxic activity of the copper(II) Schiff base complex of the composition [Cu(N-salicylidene-l-glutamato)(H2O)2]·H2O, further Cu(SG-L)H2O, against human colon carcinoma cell line HT-29, as well as to determine type of cell death and to find out the molecular mechanism of apoptosis induced by this complex. Two highest concentrations (50, 100 µmol/l) of the complex showed a strong cytotoxic activity against human colon carcinoma cells HT-29 after 72 h of influence. Other concentrations had a cytostatic activity. Unchelated copper(II) ions and free ligands had no effect on the cell growth. Cu(SG-L)H2O preferentially reduced cancer cell viability compared to healthy cells (NIH-3T3). Cu(SG-L)H2O induced apoptosis of cells HT-29 at all concentrations used (1-100 µmol/l) after 48 h of influence. Apoptosis was carried out by the mitochondrial pathway with active caspases 3 and 9. By the spin-trapping technique combined with electron paramagnetic resonance we found that our complex is photochemically stable in aqueous systems and does not exhibit radical-scavenging activity when 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonate) cation radical was used as an oxidant. The complex exhibits a strong prooxidant property in the initial stages of thermal decomposition of K2S2O8 in water solutions leading to the massive production of (·)OH radicals. Therefore, this complex could strongly participate in anticancer action via a free radical mechanism.

  17. 6,6′-Dimethoxy-2,2′-[4,5-dimethyl-o-phenylenebis(nitrilomethylidyne]diphenol monohydrate

    Directory of Open Access Journals (Sweden)

    Atefeh Sahraei

    2010-03-01

    Full Text Available In the title compound, C24H24N2O4·H2O, the dihedral angles between the central benzene ring and the two outer benzene rings of the Schiff base are 65.06 (9 and 3.02 (9°. Strong intramolecular O—H...N hydrogen bonds generate S(6 ring motifs. The H atoms of the water molecule act as donors in the formation of bifurcated O—H...(O,O intermolecular hydrogen bonds with the O atoms of the hydroxy and methoxy groups with R12(5 ring motifs; these may influence the molecular conformation.

  18. (E-3-Propoxymethylidene-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one monohydrate

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    Burkhon Zh Elmuradov

    2010-05-01

    Full Text Available The title compound, C15H16N2O2·H2O, was synthesized via the alkylation of 3-hydroxymethylidene-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one with n-propyl iodide in the presence of sodium hydroxide. The organic molecule and the water molecule both lie on a crystallographic mirror plane. In the crystal structure, intermolecular O—H...O and O—H...N hydrogen bonds link the components into extended chains along [100].

  19. CCDC 949811: Experimental Crystal Structure Determination : bis(2,9-Dimethyl-1,10-phenanthroline)-copper hydrogen difluoride monohydrate

    KAUST Repository

    Liu, Yanpin

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. Crystal structure of (n-butyl[2-(2,6-dimethoxyphenyl-6-methylphenyl](2-methoxyphenylphosphonium chloride monohydrate

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    Ge Feng

    2016-02-01

    Full Text Available The title hydrated salt, C26H32O3P+·Cl−·H2O, contains four different substituents (H, alkyl, aryl, and biaryl on the P atom. The P—H hydrogen atom of the phosphonium ion was located in a difference Fourier map and refined without imposing additional restraints. In the crystal, the Cl− ions and water molecules are linked by pairs of Owater—H...Cl− hydrogen bonds and further linked to the phosphonium cation by P—H+...Cl− and CAr/OMe—H...Owater hydrogen bonds to form an infinite one-dimensional chain along the [010] direction.

  1. Aqua(di-2-pyridylamine-kappa2N,N')(malonato-kappa2O,O')copper(II) monohydrate.

    Science.gov (United States)

    Youngme, Sujittra; Phatchimkun, Jaturong; Chaichit, Narongsak

    2006-12-01

    In the structure of the title complex, [Cu(C3H2O4)(C10H8N3)(H2O)].H2O or [Cu(mal)(dpyam)(H2O)].H2O, where mal is malonate and dpyam is di-2-pyridylamine, the Cu(II) atom displays square-pyramidal geometry, being coordinated by two N atoms from the dpyam ligand, two O atoms from the mal group and one O atom of a water ligand. The complex molecules are linked to form a three-dimensional network by hydrogen-bonding interactions between coordinated/uncoordinated water molecules and the uncoordinated malonate N and O atoms of neighboring molecules.

  2. Defining the critical material attributes of lactose monohydrate in carrier based dry powder inhaler formulations using artificial neural networks.

    Science.gov (United States)

    Kinnunen, Hanne; Hebbink, Gerald; Peters, Harry; Shur, Jagdeep; Price, Robert

    2014-08-01

    The study aimed to establish a function-based relationship between the physical and bulk properties of pre-blended mixtures of fine and coarse lactose grades with the in vitro performance of an adhesive active pharmaceutical ingredient (API). Different grades of micronised and milled lactose (Lactohale (LH) LH300, LH230, LH210 and Sorbolac 400) were pre-blended with coarse grades of lactose (LH100, LH206 and Respitose SV010) at concentrations of 2.5, 5, 10 and 20 wt.%. The bulk and rheological properties and particle size distributions were characterised. The pre-blends were formulated with micronised budesonide and in vitro performance in a Cyclohaler device tested using a next-generation impactor (NGI) at 90 l/min. Correlations between the lactose properties and in vitro performance were established using linear regression and artificial neural network (ANN) analyses. The addition of milled and micronised lactose fines with the coarse lactose had a significant influence on physical and rheological properties of the bulk lactose. Formulations of the different pre-blends with budesonide directly influenced in vitro performance attributes including fine particle fraction, mass median aerodynamic diameter and pre-separator deposition. While linear regression suggested a number of physical and bulk properties may influence in vitro performance, ANN analysis suggested the critical parameters in describing in vitro deposition patterns were the relative concentrations of lactose fines % < 4.5 μm and % < 15 μm. These data suggest that, for an adhesive API, the proportion of fine particles below % < 4.5 μm and % < 15 μm could be used in rational dry powder inhaler formulation design.

  3. 1,7-Dihydroxy-2,3,4-trimethoxy-9H-xanthen-9-one monohydrate from Halenia elliptica

    Directory of Open Access Journals (Sweden)

    Liqing Chen

    2008-04-01

    Full Text Available The title compound, C16H14O7·H2O, possesses a planar three-ring skeleton; its carbonyl, one of the two hydroxy and two of the three methoxy O atoms and the water molecule form hydrogen bonds, giving rise to a layer structure.

  4. Tetra­kis(8-quinolinolato-κ2 N,O)hafnium(IV) dimethyl­formamide solvate monohydrate

    Science.gov (United States)

    Viljoen, Johannes A.; Visser, Hendrik G.; Roodt, Andreas

    2010-01-01

    In the title compound, [Hf(C9H6NO)]·C3H7NO·H2O, the hafnium(IV) atom is coordinated by four 8-quinolinolate (Ox) ligands, forming a slightly distorted square-anti­prismatic coordination polyhedron. The crystal packing is controlled by O—H⋯O and C—H⋯O hydrogen-bonding inter­actions and π–π inter­actions between quinoline ligands of neighbouring mol­ecules. The inter­planar distances vary between 3.150 (1) and 3.251 (2) Å, while centroid–centroid distances vary from 3.589 (1) to 4.1531 (1) Å. PMID:21579072

  5. Poly[[hexa-aqua-sesqui(μ-benzene-1,2,4,5-tetra-carboxyl-ato)dicopper(II)disodium] monohydrate].

    Science.gov (United States)

    Camara, Magatte; Keita, Mohamed Fadel; Cisse, Cherif Cheikh Samsidine; Daiguebonne, Carole; Guillou, Olivier

    2014-08-01

    In the title compound, {[Cu2Na2(C10H2O8)1.5(H2O)6]·H2O} n , the Cu(2+) ion is hexa-coordinated by five O atoms from benzene-1,2,4,5-tetra-carboxyl-ate (btec(4-)) ligands and one water mol-ecule. The Na(+) ion is also hexa-coordinated, by four O atoms from btec(4-) ligands and two water mol-ecules. One of the two btec(4-) mol-ecules sits on a crystallographic inversion centre. CuO6 and NaO6 octa-hedra are connected, forming bi-dimensional layers. These layers, which extend parallel to the ac plane, are further inter-connected by μ10- or μ11-bridging btec(4-) ligands and by O-H⋯O hydrogen bonds, involving both btec(4-) ligands and water mol-ecules, forming a three-dimensional network.

  6. (22E,24R-3β,5α,9α-Trihydroxyergosta-7,22-dien-6-one monohydrate

    Directory of Open Access Journals (Sweden)

    Zhi-Hong Xu

    2011-05-01

    Full Text Available The title ergosterol compound, C28H44O4·H2O, is composed of four fused rings (three six-membered and one five-membered and a side chain. It is a derivative of ergosterol and was isolated from a marine-derived halotolerant fungus, Cladosporium cladosporioides PXP-49. In the crystal, molecules are assembled by classical O—H...O hydrogen bonds, forming a two-dimensional network, with base vectors [100] and [010]. The absolute configuration was assigned from the measured optical rotation and reference to the literature. An intramolecular O—H...O hydrogen bond occurs.

  7. Tris(1,10-phenanthroline-κ2N,N′nickel(II bis(2,4,5-tricarboxybenzoate monohydrate

    Directory of Open Access Journals (Sweden)

    Kai-Long Zhong

    2011-12-01

    Full Text Available In the title compound, [Ni(C12H8N23](C10H5O82·H2O, the NiII cation is coordinated by six N atoms of the three bidentate chelating 1,10-phenanthroline ligands in a slightly distorted octahedral coordination geometry. The Ni—N bond lengths range from 2.074 (2 to 2.094 (2 Å. The dihedral angles between the three chelating NCCN groups to each other are 85.71 (3, 73.75 (2 and 85.71 (3°, respectively. The Ni cation, the phenyl ring of the 1,10-phenanthroline ligand and the lattice water molecule are located on special positions (site symmetry 2. In the crystal, the uncoordinated 2,4,5-tricarboxybenzenoate anions join with each other through O—H...O hydrogen bonds, forming a two-dimensional hydrogen-bonded layer structure along the bc plane. The layers are further linked via additional O—H...O interactions between water and carboxyl groups, resulting in a three-dimensional supramolecular network.

  8. catena-Poly[[diaquabis{μ2-3,5-bis[(pyridin-4-ylmethylamino]benzoato}nickel] monohydrate

    Directory of Open Access Journals (Sweden)

    Xiao-Chun Cheng

    2011-10-01

    Full Text Available In the title coordination polymer, {[Ni(C19H17N4O22(H2O2]·H2O}n, the Ni2+ cation is located on an inversion center and coordinated by two carboxylate O atoms from two different 3,5-bis(pyridin-4-ylmethylaminobenzoate anions, two O atoms from two coordinated water molecules and two N atoms from two different 3,5-bis(pyridin-4-ylmethylaminobenzoate anions, displaying a slightly distorted NiN2O4 octahedral geometry. Each 3,5-bis(pyridin-4-ylmethylaminobenzoate anion acts as a μ2-bridge, linking different nickel ions into a chain along [010]. In the crystal, adjacent chains are further linked through N—H...O, O—H...O, O—H...N and C—H...O hydrogen bonds into a three-dimensional network. The coordinated water molecules and a disordered water molecule of hydration with 0.50 site occupancy play an important role in the formation of these hydrogen-bonding interactions.

  9. CCDC 961393: Experimental Crystal Structure Determination : 3-(Adamantan-1-yl)-1-mesityl-1H-imidazol-3-ium chloride monohydrate

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. Crystal structure of bis[μ-bis(diphenylphosphanylmethane-κ2P:P′]digold(I dichloride acetone monosolvate monohydrate

    Directory of Open Access Journals (Sweden)

    Chien Ing Yeo

    2015-08-01

    Full Text Available In the title complex salt, [Au2{(C6H52PCH2P(C6H52}]Cl2·(CH32C=O·H2O, the dication forms an eight-membered {—PCPAu}2 ring with a transannular aurophilic interaction [Au...Au = 2.9743 (2 Å]. The ring approximates a flattened boat conformation, with the two methylene C atoms lying ca 0.58–0.59 Å above the least-squares plane defined by the Au2P4 atoms (r.m.s. deviation = 0.0849 Å. One Cl− anion functions as a weak bridge between the AuI atoms [Au...Cl = 2.9492 (13 and 2.9776 (12 Å]. The second Cl− anion forms two (waterO—H...Cl hydrogen bonds about a centre of inversion, forming a centrosymmetric eight-membered {...HOH...Cl}2 supramolecular square. Globally, the dications and loosely associated Cl− anions assemble into layers lying parallel to the ac plane, being connected by C—H...Cl,π(phenyl interactions. The supramolecular squares and solvent acetone molecules are sandwiched in the inter-layer region, being connected to the layers on either side by C—H...Cl,O(acetone interactions.

  11. Methyl 4-(3-ethoxy-4-hydroxyphenyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate

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    M. Thenmozhi

    2009-08-01

    Full Text Available In the title compound, C15H18N2O5·H2O, the pyrimidine ring adopts a flattened-boat conformation. The ethoxy group attached to the benzene ring is in an extended conformation. The oxopyrimidine molecules are linked into centrosymmetric R22(20 dimers by O—H...O hydrogen bonds. The dimers are linked by N—H...O hydrogen bonds, forming a two-dimensional network parallel to the bc plane. Adjacent networks are cross-linked via N—H...O and O—H...O hydrogen bonds involving the water molecules.

  12. Ethyl 4-(4-hydroxyphenyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate

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    Susanta K. Nayak

    2009-10-01

    Full Text Available In the title compound, C14H16N2O4·H2O, the dihedral angles between the planes of the 4-hydroxyphenyl and ester groups with the plane of the six-membered tetrahydropyrimidine ring are 87.3 (1 and 75.9 (1°, respectively. The crystal structure is stabilized by O—H...O and N—H...O hydrogen bonding between the water molecule and the organic functionalities.

  13. Ethyl 4-(4-hydroxyphenyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate

    Directory of Open Access Journals (Sweden)

    T. N. Guru Row

    2008-12-01

    Full Text Available There are three formula units in the asymmetric unit of the title compound, C14H16N2O4·H2O. Molecules are linked by N—H...O hydrogen bonds into dimers with the common R22(8 graph-set motif. Between dimers, single N—H...O hydrogen bonds are formed between the other N—H group of each pyrimidine ring and the hydroxyl groups. The water molecules accept O—H...O hydrogen bonds from the hydroxyl groups and donate hydrogen bonds to the ester groups.

  14. Crystal structure of 1,3-bis(4-methylbenzyl-1H-1,3-benzimidazol-3-ium bromide monohydrate

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    Sevim Türktekin Çelikesir

    2015-01-01

    Full Text Available In the title hydrated symetrically substituted 1,3-bis(4-methylbenzylbenzimidazolium salt, C23H23N2+·Br−·H2O, the dihedral angles between the benzimidazole ring system (r.m.s. deviation = 0.003 Å and the pendant benzene rings are 73.18 (16 and 77.52 (16°. Both benzene rings lie to the same side of the benzimidazole ring system, giving the cation an overall U-shape. In the crystal, the cation is linked to the water molecule by a short C—H...O hydrogen bond and the water molecule forms O—H...Br hydrogen bonds. Together, these interactions lead to [010] chains. The packing is consolidated by C—H...Br hydrogen bonds and aromatic π–π stacking interactions [centroid–centroid distances = 3.5401 (17 and 3.8815 (18 Å], generating a three-dimensional network.

  15. Bis{2-[(pyridin-2-ylmethylideneamino]benzoato-κ3N,N′,O}chromium(III nitrate monohydrate

    Directory of Open Access Journals (Sweden)

    Elena A. Buvaylo

    2014-04-01

    Full Text Available The title complex salt hydrate, [Cr(C13H9N2O22]NO3·H2O, comprises discrete cations, nitrate anions and solvent water molecules. The CrIII atom is octahedrally coordinated by two anionic Schiff base ligands with the O atoms being cis. The two ligands differ significantly with dihedral angles between the pyridine and benzene rings of 4.8 (2 and 24.9 (2°. The nitrate anion and solvent water molecule were modelled as being disordered, with the major components having site-occupancy values of 0.856 (14 and 0.727 (16, respectively. The crystal is built of alternating layers of cations and of anions plus water molecules, stacked along the c axis.

  16. Oral creatine monohydrate supplementation improves brain performance: a double-blind, placebo-controlled, cross-over trial.

    OpenAIRE

    Rae, Caroline; Digney, Alison L; McEwan, Sally R; Bates, Timothy C.

    2003-01-01

    Creatine supplementation is in widespread use to enhance sports-fitness performance, and has been trialled successfully in the treatment of neurological, neuromuscular and atherosclerotic disease. Creatine plays a pivotal role in brain energy homeostasis, being a temporal and spatial buffer for cytosolic and mitochondrial pools of the cellular energy currency, adenosine triphosphate and its regulator, adenosine diphosphate. In this work, we tested the hypothesis that oral creatine supplementa...

  17. Crystal structure of trirubidium citrate monohydrate from laboratory X-ray powder diffraction data and DFT comparison

    Science.gov (United States)

    Kaduk, James A.

    2017-01-01

    The crystal structure of the title compound, 3Rb+·C6H5O7 3−·H2O, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The hy­droxy group participates in an intra­molecular hydrogen bond to the deprotonated central carboxyl­ate group with graph-set motif S(5). The water mol­ecule acts as a hydrogen-bond donor to both terminal and central carboxyl­ate O atoms. The three independent rubidium cations are seven-, six- and six-coordinate, with bond-valence sums of 0.84, 1.02, and 0.95, respectively. In the extended structure, their polyhedra share edges and corners to form a three-dimensional network. The hydro­phobic methyl­ene groups occupy channels along the b axis. PMID:28217348

  18. Growth, structural, spectral, mechanical and dielectric characterization of RbCl-doped L-alanine hydrogen chloride monohydrate single crystals

    Science.gov (United States)

    Lucia Rose, A. S. J.; Selvarajan, P.; Perumal, S.

    2011-02-01

    Pure (undoped) and RbCl-doped LAHC single crystals were grown successfully by the solution method with the slow evaporation technique at room temperature. The grown crystals were colourless and transparent. The solubility of the grown samples were found out at various temperatures. The lattice parameters of the grown crystals were determined by the single crystal X-ray diffraction technique and the diffracting planes were indentified by recording the powder X-ray diffraction pattern. UV-visible transmittance studies were carried out for the grown samples. Chemical analysis and atomic absorption studies indicate the presence of rubidium in the doped LAHC crystals. Nonlinear optical studies reveal that the SHG efficiency increases when the LAHC crystal is doped with rubidium chloride (RbCl). From microhardness studies, it is observed that the RbCl-doped LAHC crystal is harder than the pure sample. It is observed that the dielectric properties of the LAHC crystal are altered when it is doped with rubidium chloride.

  19. 1-[(Diethylaminocarbonylmethyl]-2-[hydroxy(6-methoxyquinolin-4-ylmethyl]-5-vinyl-1-azoniabicyclo[2.2.2]octane chloride monohydrate

    Directory of Open Access Journals (Sweden)

    Ming-Qing Chen

    2008-02-01

    Full Text Available In the title compound, C26H36N3O3+·Cl−·H2O, the molecular structure of the cation is stabilized by a number of C—H...O intramolecular interactions. In the crystal structure, O—H...Cl and C—H...Cl hydrogen bonds link the ions into a ribbon-like structure along the a axis.

  20. Bis[N-(8-quinolylpyridine-2-carboxamidato-κ3N,N′,N′′]manganese(III perchlorate monohydrate

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    Yan Pang

    2008-02-01

    Full Text Available The MnIII ion in the title complex, [Mn(C15H10N3O2]ClO4·H2O, is coordinated meridionally by six N atoms from two tridentate N-(8-quinolylpyridine-2-carboxamidate ligands, yielding a distorted octahedral coordination geometry. The two ligands are nearly planar and their mean planes are almost perpendicular, with a dihedral angle of 86.7 (2°.

  1. Methyl 2-[(carbamoylaminoimino]-2-(3-{1-[(carbamoylaminoimino]-2-methoxy-2-oxoethyl}phenylacetate ethanol monosolvate monohydrate

    Directory of Open Access Journals (Sweden)

    Dilmurot Ismatov

    2012-02-01

    Full Text Available In the title compound, C14H16N6O6·C2H6O·H2O, both substituents of the benzene ring are approximately planar with maximum deviations from the mean plane of 0.0561 (12 (an imine N atom and 0.1419 (11 Å (a methoxy O atom. The substituents are tilted out of the plane of the benzene ring by 64.48 (4 and 70.08 (5°, respectively. In the crystal, molecules form centrosymmetric dimers associated via pairs of N—H...O hydrogen bonds. The dimers are linked via the water and ethanol molecules, forming two-dimensional hydrogen-bond networks lying parallel to (100.

  2. Tris(cyclohexylammonium cis-dichloridobis(oxalato-κ2O1,O2stannate(IV chloride monohydrate

    Directory of Open Access Journals (Sweden)

    Modou Sarr

    2013-11-01

    Full Text Available The crystal structure of the title compound, (C6H14N3[Sn(C2O42Cl2]Cl·H2O, contains three cyclohexylammonium cations, one stannate(IV dianion, one isolated chloride anion and one lattice water molecule. The cyclohexylammonium cations adopt chair conformations. In the complex anion, two bidentate oxalate ligands and two chloride anions in cis positions coordinate octahedrally to the central SnIV atom. The cohesion of the molecular entities is ensured by the formation of N—H...O, O—H...O, O—H...Cl and N—H...Cl interactions involving cations, anions and the lattice water molecule, giving rise to a layer-like arrangement parallel to (010.

  3. 4-Carb-oxy-pyridin-1-ium 2,4,5-tri-carb-oxy-benzoate monohydrate.

    Science.gov (United States)

    Arman, Hadi D; Tiekink, Edward R T

    2013-01-01

    The title hydrated salt, C6H6NO2 (+)·C10H5O8 (-)·H2O, was isolated from the 1:1 cocrystallization of benzene-1,2,4,5-tetra-carb-oxy-lic acid and isonicotinic acid in ethanol solution. In the crystal, the cation is close to planar [r.m.s. deviation = 0.085 Å for the nine fitted atoms; the C-C-C-O(carbon-yl) torsion angle = -8.7 (4)°], but twists are evident in the anion, with all but the carb-oxy-lic acid group diagonally opposite the carboxyl-ate group being significantly twisted out of the plane of the benzene ring [C-C-C-O(carbon-yl) torsion angles = -118.1 (2), -157.6 (2), 4.3 (3) and 77.3 (3)°]. In the crystal, the ions and water mol-ecules are consolidated into a three-dimensional architecture by O-H⋯O and N-H⋯O hydrogen bonding along with C-H⋯O inter-actions.

  4. 2,9-Dimethyl-1,10-phenanthrolin-1-ium 2,4,5-tri-carb-oxy-benzoate monohydrate.

    Science.gov (United States)

    Zhong, Kai-Long

    2013-11-16

    In the preparation of the title hydrated salt, C14H13N2 (+)·C10H5O8 (-)·H2O, a proton has been transfered to the 2,9-dimethyl-1,10-phenanthrolinium cation, forming a 2,4,5-tri-carb-oxy-benzoate anion. In the anion, the mean planes of the protonated carboxyl-ate groups form dihedral angles of 11.0 (5), 4.4 (5) and 80.3 (4)° with the benzene ring to which they are attached. The mean plane of the deprotonated carboxyl-ate group forms a dihedral angle of 10.6 (5)° with the benzene ring. In the crystal, the anions are involved in carb-oxy-lic acid O-H⋯Ocarbox-yl hydrogen bonds, generating a two-dimensional network parallel to (001) containing R 4 (4)(28) and R 4 (4)(32) motifs. The 2,9-dimethyl-1,10-phenanthrolinium cations and water mol-ecules reside between the anion layers and are connected to the anions via N-H⋯Owater and Owater-H⋯Ocarbox-yl hydrogen bonds. An intra-molecular O-H⋯O hydrogen bond is also observed in the anion.

  5. A Neutron Diffraction Study of Hydrogen Bonding in the DeUterium(Hydrogen) L-arginine Phosphate Monohydrate

    Institute of Scientific and Technical Information of China (English)

    1996-01-01

    ANeutronDiffractionStudyofHydrogenBondingintheDeUterium(Hydrogen)L-argininePhosphateMonohydrateChengZhixu,ChengYufen,GuoLipin...

  6. Chlorido[1-diphenylphosphanyl-3-(phenylsulfanylpropane-κ2P,S](η5-pentamethylcyclopentadienyliridium(III chloride monohydrate

    Directory of Open Access Journals (Sweden)

    Gerd Ludwig

    2012-06-01

    Full Text Available The crystal structure of the title compound, [Ir(C10H15Cl(C21H21PS]Cl·H2O, consists of discrete [Ir(η5-C5Me5Cl{Ph2P(CH23SPh-κP,κS}]+ cations, chloride anions and water molecules. The IrIII atom is coordinated by an η5-C5Me5 ligand, a chloride and a Ph2P(CH23SPh-κP,κS ligand, leading to a three-legged piano-stool geometry. In the crystal, two water molecules and two chloride anions are linked by weak O—H...Cl hydrogen bonding into tetramers that are located on centers of inversion. The H atoms of one of the methyl groups are disordered and were refined using a split model.

  7. Citric Acid Monohydrate Production Process of Research%一水柠檬酸生产工艺研究

    Institute of Scientific and Technical Information of China (English)

    杨克林

    2016-01-01

    文章首先阐述了一水柠檬酸的用途,常规的生产方法,以及存在的问题。然后针对一水柠檬酸生产过程中的结晶、分离和烘干三道关键工序进行研究分析,最后得出较为理想的一水柠檬酸生产工艺。%The paper first describes the use of a water citric acid,conventional production methods,as well as the existing problems.Then the three key processes of crystallization,separation and drying in the production of citric acid were studied and analyzed.Finally,the ideal water citric acid production process was obtained.

  8. Structural and spectroscopic studies of bis(2-amino-6-methylpyrimidinium-4-(1H)-one) aquapentachloridoindate(III) monohydrate

    Science.gov (United States)

    Nbili, W.; Kaabi, K.; Ferretti, V.; Lefebvre, F.; Ben Nasr, C.

    2015-11-01

    Physico-chemical properties of a new organic indate(III) (C5H8N3O)2[InCl5(H2O)].H2O are discussed on the basis of its X-ray crystal structure investigation. The asymmetric unit includes two independent 2-amino-6-methylpyrimidinium-4-(1H)-one cations, one aquapentachloridoindate dianion, and one crystallization water molecule. The InIII ion is in a slightly distorted octahedral coordination geometry. In the crystal structure, the dimeric species formed by two metal complexes and two water molecules are connected to the 2-amino-6-methylpyrimidin-4-1H)-one cations through N-H⋯Cl hydrogen bonds to build 2D sheets parallel to the (b, a + c) plane. The 13C and 15N CP-MAS NMR spectra are in agreement with the X-ray structure. The vibrational absorption bands were identified by infrared spectroscopy. DFT calculations allowed attributions of NMR signals and of the IR bands.

  9. Crystal structure of 3-(2-hydroxyethyl-2-methylsulfanyl-6-nitro-3H-benzimidazol-1-ium chloride monohydrate

    Directory of Open Access Journals (Sweden)

    Akoun Abou

    2016-09-01

    Full Text Available In the cation of the title hydrated molecular salt, C10H12N3O3S+·Cl−·H2O, the benzimidazolium ring system is almost planar (r.m.s. deviation = 0.006 Å and the nitro group is inclined at an angle of 4.86 (9° to this plane. In the crystal, C—H...O hydrogen bonds form centrosymmetric R22(20 dimers and these are further aggregated through N—H...O and O—H...Cl hydrogen bonds involving the water molecules and chloride anions. Aromatic π–π stacking interactions are also found between two parallel benzene rings or the benzene and imidazolium rings, with centroid–centroid distances of 3.5246 (9 and 3.7756 (9 Å, respectively. Analysis of the bond lengths and comparison with related compounds show that the nitro substituent is not involved in conjugation with the adjacent π-system and hence has no effect on the charge distribution of the heterocyclic ring.

  10. Bis[2-(4-aminophenyl-4,5-dihydro-1H-imidazol-3-ium] dichloride monohydrate

    Directory of Open Access Journals (Sweden)

    Krešimir Molčanov

    2011-12-01

    Full Text Available The asymmetric unit of the title compound, 2C9H12N3+·2Cl−·H2O, comprises two molecules, two chloride anions and one molecule of crystal water. In the imidazolinium ring, the protonation contributes to delocalization of the positive charge over the two C—N bonds. Both chloride anions are acceptors of four hydrogen bonds in a flattened tetrahedron environment. The donors are NH2 groups, the NH groups of the imidazolinium rings and the water molecule. These hydrogen bonds and N—H...O(H2O hydrogen bonds form a three-dimensional network.

  11. Diaquabis[bis(pyrazin-2-yl sulfide-κN4]bis(thiocyanato-κNiron(II monohydrate

    Directory of Open Access Journals (Sweden)

    Susanne Wöhlert

    2013-04-01

    Full Text Available In the title compound [Fe(NCS2(C8H6N4S2(H2O2]·H2O, the FeII cation is coordinated by two N-bonded thiocyanate anions, two N4-bonded bis(pyrazin-2-yl sulfide ligands and two water molecules in an slightly distorted octahedral geometry. The FeII cation is located on a center of inversion and the lattice water molecule on a twofold rotation axis. The thiocyanate anions, the coordinating water molecules and the sulfide ligands occupy general positions. The complex molecules and lattice water molecules are linked into a three-dimensional network by O—H—N and O—H...O hydrogen bonds.

  12. Diaquabis[bis(pyrazin-2-yl) sulfide-κN4]bis(thiocyanato-κN)iron(II) monohydrate

    National Research Council Canada - National Science Library

    Wöhlert, Susanne; Jess, Inke; Näther, Christian

    2013-01-01

    ...) sulfide ligands and two water molecules in an slightly distorted octahedral geometry. The FeII cation is located on a center of inversion and the lattice water molecule on a twofold rotation axis...

  13. (Acetato-κO(2,2′-bipyridine-κ2N,N′trimethylplatinum(IV monohydrate

    Directory of Open Access Journals (Sweden)

    Dirk Steinborn

    2010-03-01

    Full Text Available In the title hydrate, [Pt(CH33(CH3COO(C10H8N2]·H2O, the PtIV atom exhibits a distorted octahedral coordination geometry built up by three methyl ligands in a facial arrangement, a bipyridine ligand and a monodentately bound acetate ligand. In the crystal structure, intermolecular O—H...O hydrogen bonds are observed between the water molecule and the platinum complex, which link the molecules into chains along the c axis.

  14. Crystal structure of 4-(3,4-dicyanophenoxy-N-[3-(dimethylaminopropyl]benzamide monohydrate: a phenoxyphthalonitrile derivative

    Directory of Open Access Journals (Sweden)

    Senem Çolak

    2015-09-01

    Full Text Available In the title compound, C20H20N4O2·H2O, the planes of the phenoxy and phthalonitrile rings are oriented at a dihedral angle of 60.39 (5°. The 3-(dimethylaminopropyl chain has an extended conformation and is cis with respect to the phthalonitrile ring. In the crystal, O—H...O, O—H...N and N—H...O hydrogen bonds link the molecules to form slabs parallel to (100. There are also C—H...O and C—H...N hydrogen bonds and C—H...π interactions present within the slabs. The slabs are linked by a pair of inversion-related C—H...N hydrogen bonds, involving phthalonitrile rings, forming a three-dimensional structure.

  15. CCDC 1029960: Experimental Crystal Structure Determination : catena-[triethylammonium (mu-1,3,5-benzenetricarboxylato)-cobalt(ii) monohydrate

    KAUST Repository

    Lu, Hai-Sheng

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. {[1-(2-Amino-ethyl-amino)-1-methyl-ethyl]phospho-nato-κN,N',O}chloridopalladium(II) monohydrate.

    Science.gov (United States)

    Dudko, Anatolij; Bon, Vladimir; Kozachkova, Alexandra; Tsaryk, Natalia; Pekhnyo, Vasily

    2010-01-20

    In the title compound, [Pd(C(5)H(14)N(2)O(3)P)Cl]·H(2)O, the Pd(II) atom shows a slightly distorted square-planar geometry and forms two five-membered metallacycles, which both exhibit half-chair conformations. The crystal structure consists of layers propogating in the [100] direction which are connected into a three-dimensional network by strong N-H⋯Cl, N-H⋯O and O-H⋯O hydrogen bonds.

  17. Synthesis and crystal structure of a new organic compound: Bis(4,4'-diaminodiphenylmethane) (4,4'-diammoniodiphenylmethane) dichloride monohydrate

    Science.gov (United States)

    Wamani, W.; Belhouchet, M.; Mhiri, T.

    2013-01-01

    A new organic compound with the formula C39H46Cl2N6O was synthesized from aqueous solution of 4,4'-diaminodiphenylmethane and hydrochloric acid at room temperature. This compound crystallizes in the monoclinic space group C2: a = 25.6525(16), b = 5.7107(3), c = 13.7777(8) Å, β = 118.862(2)°, V = 1767.64(22) Å3 and Z = 2, giving D x = 1.288 g cm-3. The refinement converged to R 1 = 0.027 and wR 2 = 0.0649. The structural arrangement can be described as infinite layers parallel to bc plane. In these layers cations and non protonated molecules are linked with N-H...N hydrogen bonds building [C39H44N6]2+ organic clusters. These clusters, in turn, are linked by N-H...Cl and O-H...Cl hydrogen bonds.

  18. catena-Poly[[[diaqua(1,10-phenanthrolinemanganese]-μ-3-[3-(carboxylatomethoxyphenyl]acrylato] monohydrate

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    Jun Ji

    2012-07-01

    Full Text Available The title compound, [Mn(C11H8O5(C12H8N2(H2O2]·H2O, was obtained under hydrothermal conditions. The coordination environment of the Mn(II atom is a distorted MnN2O4 octahedron defined by two N atoms from 1,10-phenanthroline, two water O atoms and two carboxylate O atoms from two acrylate anions. The bis-monodentate coordination mode of the anion leads to the formation of chains propagating in [010]. Intermolecular O—H...O hydrogen bonds link the chains into a two-dimensional network parallel to (100. In the voids of this arrangement, disordered lattice water molecules are present.

  19. 1-{[Dimethyl(phenylsilyl]methyl}-3-(2-phenylethyl-1H-benzimidazol-3-ium bromide monohydrate

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    Mehmet Akkurt

    2012-09-01

    Full Text Available The title compound, C24H27N2Si+·Br−·H2O, was synthesized from 1-(dimethylphenylsilylmethyl-1H-benzimidazole and (2-bromoethylbenzene in dimethylformamide. The benzimidazole ring system is nearly planar, with a maximum deviation of 0.015 (5 Å, and forms dihedral angles of 73.0 (3 and 39.6 (2°, with the phenyl rings. In the crystal, molecules are linked by O—H...Br, C—H...Br and C—H...O hydrogen bonds. In addition, the structure features π–π stacking interactions, with a face-to-face separation of 3.644 (3 Å between parallel benzimidazole ring systems.

  20. N-[5-Methyl-2-(2-nitrophenyl-4-oxo-1,3-thiazolidin-3-yl]pyridine-3-carboxamide monohydrate

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    Mehmet Akkurt

    2011-02-01

    Full Text Available In the title compound, C16H14N4O4S·H2O, the benzene and pyridine rings make a dihedral angle of 85.8 (1°. Both enantiomers of the chiral title compound are statistically disordered over the same position in the unit cell. The methyl and carbonyl group attached to the stereogenic center (C5 of the thiazolidine ring were therefore refined with common site-occupation factors of 0.531 (9 and 0.469 (9, respectively, for each stereoisomer. In the crystal, intermolecular N—H...O, O—H...O and O—H...N hydrogen bonds link the molecules, forming a three-dimensional supramolecular network. The crystal structure further shows π–π stacking interactions [centroid–centroid distance = 3.5063 (13 Å] between the pyridine rings.

  1. rac-3-exo-Ammonio-7-anti-carboxytricyclo[2.2.1.0.2,6]heptane-3-endo-carboxylate monohydrate

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    Graham Smith

    2012-05-01

    Full Text Available The racemic title compound, C9H11NO4·H2O, a tricyclic rearranged aminonorbornane dicarboxylic acid, is a conformationally rigid analogue of glutamic acid and exists as an ammonium-carboxylate zwitterion, with the bridghead carboxylic acid group anti-related. In the crystal, N—H...O and O—H...O hydrogen bonds involving the ammonium, carboxylic acid and water donor groups with both water and carboxyl O-atom acceptors give a three-dimensional framework structure.

  2. Chloro(L-glutamato-kappa 2N,O)(1,10-phenanthroline-kappa 2,N')copper(II) monohydrate.

    Science.gov (United States)

    Lu, Li-Ping; Zhu, Miao-Li; Yang, Pin

    2004-01-01

    The crystal structure of the title compound, [CuCl(C(5)H(8)NO(4))(C(12)H(8)N(2))].H(2)O or [CuCl(L-Glu)(phen)].H(2)O (where phen is 1,10-phenanthroline and L-Glu is L-glutamate), shows that the ternary complex consists of two neutral molecules, in which the Cu(II) ions each have a distorted square-pyramidal coordination geometry comprised of one bidentate phenanthroline ligand, one O,N-bidentate L-glutamate anion and an apical Cl(-) anion. The angles between the planes of the Cu-phenanthroline and the Cu-aminocarboxylate chelate rings are 6.1 (5) and 11.8 (5) degrees in the two molecules. The Cu-Cl bond lengths are 2.608 (3) and 2.590 (3) A in the two molecules, slightly longer than the value of 2.546 A observed for the Cu-Cl bond in the analogous chloro(L-glycinato)(1,10-phenanthroline)copper complex [Solans, Ruiz-Ramírez, Martinez, Gasque & Briansó (1983). Acta Cryst. C44, 628-631]. Additionally, the Cu ion is weakly coordinated at a sixth position by an alpha-carboxyl O atom from a neighbouring complex. A number of intra- and intermolecular hydrogen bonds stabilize the crystal structure.

  3. {6,6′-Diethoxy-2,2′-[2,2-dimethylpropane-1,3-diylbis(nitrilomethylidyne]diphenolato}nickel(II monohydrate

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    Hadi Kargar

    2009-04-01

    Full Text Available In the title complex, [Ni(C23H28N2O4]·H2O, the NiII ion is coordinated by the N2O2 unit of the tetradentate Schiff base ligand in a slightly distorted planar geometry. The asymmetric unit of the title compound comprises one complex molecule and a water molecule of crystallization. The H atoms of the water molecule make bifurcated intermolecular hydrogen bonds with the O atoms of the phenolate and ethoxy groups with R12(5 and R12(6 ring motifs, which may, in part, influence the molecular configuration. The dihedral angle between the two benzene rings is 31.43 (5°. The crystal structure is further stabilized by intermolecular C—H...O and C—H...π interactions, which link neighbouring molecules into one-dimensional extended chains along the a axis. An interesting feature of the crystal structure is the short intermolecular C...C [3.3044 (14 Å] contact which is shorter than the sum of the van der Waals radii.

  4. Dichlorido(1-{(E-[phenyl(pyridin-2-yl-κNmethylidene]amino-κN}pyrrolidin-2-one-κOcopper(II monohydrate

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    Roji J. Kunnath

    2012-09-01

    Full Text Available The CuII atom in the title compound, [CuCl2(C16H15N3O]·H2O, is N,N′,O-chelated by the neutral Schiff base ligand and exists in a square-pyramidal geometry. It is displaced by 0.316 (1 Å out of the square plane (r.m.s. deviation = 0.015 Å in the direction of the apical Cl atom. The apical Cl atoms of adjacent complex units are hydrogen-bond acceptors to two water molecules, the interaction generating a centrosymmetric dimer through a cyclic R42(8 association.

  5. Ethyl [1-(4-bromophenyl-1-hydroxy-3-oxobutyl](phenylphosphinate monohydrateData reported in this paper were previously deposited with the CCDC (No. 628997.

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    Edward R. T. Tiekink

    2010-03-01

    Full Text Available In the title hydrate, C18H20BrO4P·H2O, a staggered conformation is found when the organic molecule is viewed down the central P—C bond, with the oxo and hydroxyl groups being diagonally opposite; each of the central P and C atoms has an S-configuration. The crystal structure features supramolecular double chains along the b axis mediated by Ohydroxyl–H...Ooxo, Owater–H...Ooxo, and Owater–H...Owater hydrogen bonds.

  6. 1,2-Dihydroxy-2-(3-methylbut-2-enyl-3-oxo-2,3-dihydro-1H-indene-1-carboxylic acid monohydrate

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    Acácio Ivo Franscisco

    2010-02-01

    Full Text Available The title compound, C15H16O5·H2O, is an intermediate of the Hooker oxidation reaction, used for the synthesis of 2-hydroxy-3-(2-methylprop-1-enylnaphthalene-1,4-dione (nor-lapachol. The packing in the crystal structure is arranged by an O—H...O hydrogen-bonded network along the [100] and [010] directions. Each organic molecule is linked to four other molecules via the hydroxy groups. The water solvent molecule is connected to carboxylic acid groups by three hydrogen bonds.

  7. From dihydrated iron(III) phosphate to monohydrated ammonium-iron(II) phosphate: Solvothermal reaction mediated by acetone-urea mixtures

    Energy Technology Data Exchange (ETDEWEB)

    Alfonso, Belen F., E-mail: mbafernandez@uniovi.es [Departamento de Fisica, Universidad de Oviedo, Calvo Sotelo, s/n 33007 Oviedo (Spain); Trobajo, Camino [Departamento de Quimica Organica e Inorganica, Universidad de Oviedo-CINN, Julian Claveria 8, 33006 Oviedo (Spain); Pique, Carmen [Departamento de Fisica, Universidad de Oviedo, Calvo Sotelo, s/n 33007 Oviedo (Spain); Garcia, Jose R. [Departamento de Quimica Organica e Inorganica, Universidad de Oviedo-CINN, Julian Claveria 8, 33006 Oviedo (Spain); Blanco, Jesus A. [Departamento de Fisica, Universidad de Oviedo, Calvo Sotelo, s/n 33007 Oviedo (Spain)

    2012-12-15

    By reaction between synthetic phosphosiderite FePO{sub 4}{center_dot}2H{sub 2}O, urea (NH{sub 2}){sub 2}CO, and acetone (CH{sub 3}){sub 2}CO, we report a novel solvothermal synthesis of polycrystalline NH{sub 4}FePO{sub 4}{center_dot}H{sub 2}O. The preparation of other two individual phases, NH{sub 4}Fe{sub 2}(OH)(PO{sub 4}){sub 2}{center_dot}2H{sub 2}O and NH{sub 4}Fe{sub 2}(PO{sub 4}){sub 2}, is also described. The obtained product is a function of the reaction time and the N/P molar ratio in the reagent mixture, and the existence of structural memory in the dissolution-precipitation processes is discussed. Below 25 K, NH{sub 4}FePO{sub 4}{center_dot}H{sub 2}O behaves magnetically in a complex way, because both ferromagnetic and antiferromagnetic signals are superimposed, suggesting the existence of a canting of iron(II) magnetic moments. - Graphical abstract: Solvothermal synthesis of polycrystalline NH{sub 4}FePO{sub 4}{center_dot}H{sub 2}O is presented. The preparation of other two individual phases, NH{sub 4}Fe{sub 2}(OH)(PO{sub 4}){sub 2}{center_dot}2H{sub 2}O and NH{sub 4}Fe{sub 2}(PO{sub 4}){sub 2} as a function of the N/P molar ratio in the reagent mixture and the reaction time, is also described. Highlights: Black-Right-Pointing-Pointer Solvothermal synthesis of NH{sub 4}FePO{sub 4}{center_dot}H{sub 2}O from an Fe(III) phosphate: reduction process. Black-Right-Pointing-Pointer Formation of two intermediate metastable phases: phase diagram. Black-Right-Pointing-Pointer Thermal decomposition in two steps: mass loss of both water and ammonia. Black-Right-Pointing-Pointer Magnetic behaviour: AF+constant spontaneous magnetization.

  8. (1,4,7,10-Tetraazacyclododecane-κ4N1,N4,N7,N10(tetraoxidomolybdato-κOcopper(II monohydrate

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    Dorothea Rohde

    2010-08-01

    Full Text Available In the title compound, [CuMoO4(C8H20N4]·H2O, the CuII atom is coordinated by four N atoms of the 1,4,7,10-tetraazacyclododecane (cyclen ligand and one O atom of the molybdate unit in a distorted square-pyramidal environment. The water molecules are linked to the complex unit to form centrosymmetric dimers [R44(12 and R44(16] and discrete D32(9, D33(11 and D33(13 chains by O—H...O and N—H...O interactions. Additionally, the complex molecules are linked into C44(18 chain motifs by N—H...O interactions. As a result [(cyclenCuMoO4] units and water molecules are linked to layers that are oriented parallel to the ac plane. The stacking of the layers in the b-axis direction is supported by weak C—H...O hydrogen bridges.

  9. catena-Poly[[[aqua(formato-κO(1,10-phenanthroline-κ2N,N′manganese(II]-μ-formato-κ2O:O′] monohydrate

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    Wei Xu

    2011-07-01

    Full Text Available The title compound, {[Mn(HCOO2(C12H8N2(H2O]·H2O}n, consists of polymeric chains of the complex [Mn(HCOO2(phen(H2O]∞ (phen is 1,10-phenanthroline with solvent water molecules. The chains contain six-coordinate MnII ions bridged by formate anions. They are further extended into a three-dimensional network via O—H...O hydrogen-bonding interactions and interchain π–π stacking interactions, with a centroid–centroid distance of 3.679 (4 Å.

  10. Poly[[[(1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl-1,4-dihydroquinoline-3-carboxylatomanganese(II]-μ3-4,4′-oxydibenzoato] monohydrate

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    Jun Hong

    2008-01-01

    Full Text Available In the title compound, {[Mn(C16H18N3O3(C14H8O5]·H2O}n, the unique MnII ion is coordinated by two O atoms from a chelating 1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl-1,4-dihydroquinoline-3-carboxylate ligand and three O atoms from three 4,4′-oxydibenzoate ligands, forming a distorted square-pyramidal coordination environment. In the crystal structure, centrosymmetric dinuclear manganese units are linked via 4,4′-oxydibenzoate ligands into one-dimensional chains; these chains are, in turn, connected via intermolecular N—H...O and O—H...O hydrogen bonds to form a two-dimensional supramolecular network. The O atom of the solvent water molecule is disordered over two sites with equal occupancies; the attached H atoms are common to both sites.

  11. Bis[6-methoxy-2-[(4-methylphenyliminiomethyl]phenolate-κO1]tris(nitrato-κ2O,O′ytterbium(III monohydrate

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    Jian-Feng Liu

    2009-11-01

    Full Text Available The crystal structure of title compound, [Yb(NO33(C15H15NO22]·H2O, contains two Schiff base 2-[(4-methylphenyliminomethyl]-6-methoxyphenol (HL ligands, three independent nitrate ions that chelate to the ytterbium(III ion in an O,O′-bidentate manner and an uncoordinated water molecule. The coordination number of the YbIII ion is eight. The HL ligands chelate with a strong Yb—O(phenolate bond and a weak Yb—O(methoxy contact. The latter augments the coordination polyhedron to give a YbO10 bicapped square antiprism. Classical intermolecular O—H...O and N—H...O hydrogen bonds as well as weak C—H...O contacts contribute to the stability of the structure.

  12. Evaluation of the effects of Citrus sinensis seed oil on blood glucose, lipid profile and liver enzymes in rats injected with alloxan monohydrate

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    K.C Chilaka

    2015-06-01

    Conclusions: However, further studies need to be carried out to show its mechanism of action and to isolate the active ingredient in the Citrus sinensis seed oil that is responsible for these actions.

  13. Poly[[[μ-3,3′-(dimethylsilanediyldibenzoato][μ-1,1′-(1,4-phenylenedi-1H-imidazole]zinc] monohydrate

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    Guohui Huang

    2012-07-01

    Full Text Available The asymmetric unit of the title compound, {[Zn(C16H16O4Si(C12H10N4]·H2O}n, consists of one ZnII ion, two half 3,3′-(dimethylsilanediyldibenzoate ligands and two half 1,1′-(1,4-phenylenedi-1H-imidazole ligands. The ZnII ion is four-coordinated by two O atoms from two carboxlate ligands, two N atoms from two imidazole ligands. Two ZnII ions are bridged by two carboxylate groups in chelating mode, generating a binuclear secondary building unit (SBU, which is further coordinated by two N atoms from two imidazole ligands in monodentate mode. Thus, the binuclear SBUs are further bridged by imidazole ligands in two different directions, giving rise to a chain. The water solvent molecules are hydrogen bonded within the chain along the c axis.

  14. (4R,7S-2-Amino-4-(3,4-dimethoxyphenyl-5-oxo-7-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile monohydrate

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    Rong Sun

    2012-02-01

    Full Text Available The title compound, C24H22N2O4·H2O, was obtained by the reaction of 3,4-dimethoxybenzaldehyde, malononitrile and 5-phenylcyclohexane-1,3-dione. The cyclohexyl and pyran rings show half-boat and V-shaped conformations, respectively. The dihedral angle between the phenyl and benzene ring planes is 30.67 (9°. The organic molecules are packed in a two-dimensional network parallel to the bc plane stabilized by intermolecular N—H...N and N—H...O hydrogen bonds.

  15. Crystal structure of ethyl 3-amino-6-methyl-2-[(4-methylphenylcarbamoyl]-4-[(E-2-phenylethenyl]thieno[2,3-b]pyridine-5-carboxylate monohydrate

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    Joel T. Mague

    2016-03-01

    Full Text Available In the title molecule, C27H25N3O3S·H2O, the dihedral angle between the planes of the thienyl ring and the pendant p-tolyl group is 39.25 (6°, while that between the pyridine ring and the pendant phenyl ring is 44.37 (6°. In addition, there is a slight twist in the bicyclic core, with a dihedral angle of 2.39 (4° between the thienyl and pyridine rings. The conformation of the carbamoyl moiety is partially determined by an intramolecular N—H...O hydrogen bond. In the crystal, complementary N—H...O hydrogen bonds form dimers which are then associated into chains parallel to the c axis through O—H...N hydrogen bonds involving the water molecule of crystallization. Electron density associated with an additional solvent molecule of partial occupancy and disordered about a twofold axis was removed with the SQUEEZE procedure in PLATON [Spek (2015. Acta Cryst. C71, 9–18]. The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s.

  16. (2-Aminopyrimidine-κN1diaqua(pyridine-2,6-dicarboxylato-κ3O2,N,O6nickel(II monohydrate

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    Masoumeh Tabatabaee

    2010-06-01

    Full Text Available The reaction of Ni(NO32·6H2O with pyridine-2,6-dicarboxylic acid, NaOH and 2-aminopyrimidine in aqueous solution leads to the formation of the title complex, [Ni(C7H3NO4(C4H5N3(H2O2]·H2O. The NiII ion is coordinated by one N and two O atoms of the tridentate chelating pyridine-2,6-dicarboxylate anion, one heterocyclic N atom of the 2-aminopyrimidine ligand, and two water molecules. The resulting geometry for the [NiN2O4] coordination environment can be described as distorted octahedral. One uncoordinated water molecule completes the asymmetric unit. Extensive O—H...O and N—H...O hydrogen-bonding interactions between the NH2 group of 2-aminopyrimidine, carboxylate groups, and coordinated and uncoordinated water molecules contribute to the formation of a three-dimensional supramolecular structure.

  17. (2E-3-{4-[(1H-1,3-Benzimidazol-2-ylmethoxy]-3-ethoxyphenyl}-1-(4-bromophenylprop-2-en-1-one monohydrate

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    Jerry P. Jasinski

    2011-04-01

    Full Text Available In the title compound, C25H21BrN2O3·H2O, the benzimidazole fragment and the water molecule of crystallization are each disordered over two sets of sites of equal occupancy. The dihedral angles between the least-squares planes of the benzimidazole and the 3-ethoxy- and 4-bromobenzene rings are 86.9 (6 and 85.1 (1°, respectively in one disorder component. The crystal packing is stabilized by intermolecular O—H...O, O—H...N and N—H...N hydrogen bonds, which link the molecules into chains along the a axis.

  18. CCDC 961639: Experimental Crystal Structure Determination : 3-Cyclopropyl-1-(2,6-diisopropylphenyl)-1H-imidazol-3-ium chloride monohydrate

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. Intra- and supramolecular interactions in cis,mer-diaquatris(1H-imidazole-κN3(terephthalato-κOcobalt(II monohydrate

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    Aouaouche Benkanoun

    2012-04-01

    Full Text Available In the title compound, [Co(C8H4O4(C3H4N23(H2O2]·H2O, the cisoid angles are in the range 85.59 (5–93.56 (5°, while two equal transoid angles deviate significantly from the ideal linear angle, the third being almost linear. One carboxylate group is almost coplanar [1.23 (13°] with the plane of its parent aromatic ring, although it has one O-atom donor involved in one coordination and one hydrogen bond as acceptor. The other carboxylate group does not coordinate and is rotated out of this plane with a torsional twist of 17.27 (20°. The coordination neutral entity, based on aqua ligands and two cyclic co-ligands seems, at first sight, monomeric. Strongly tight, via one intramolecular hydrogen bond between aqua and carboxylate O atoms, it brings out a quasi-planar six-membered ring around the CoII atom, turning the CoN3O3 coordination octahedron into a new building block. The rigidity of this feature associated with several hydrogen-bonded arrays yields an extended structure. In the resulting supramolecular packing, a binuclear hydrated CoII assembly, built up from triple strands driven by different heterosynthons, embodies the synergy of coordination, covalent and hydrogen bonds.

  20. Ethyl 4,6-dimethyl-3-oxo-2-phenyl-3,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate monohydrate

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    Soufiane Akhramez

    2016-10-01

    Full Text Available In the title compound, C17H17N3O3·H2O, the dihedral angle between the 4,6-dimethyl-pyrazolo[3,4-b]pyridine-3-one unit [maximum deviation = 0.048 (2 Å] and the phenyl ring is 5.1 (1°. The structure is characterized by disorder of the carboxylate O atoms, which are split into two parts with a major component of 0.898 (4. In the crystal, the organic molecules and lattice water molecules are linked via O—H...O, O—H...N and N—H...O hydrogen bonds. The molecules are also linked by C—H...π and weak offset π–π stacking interactions, forming sheets parallel to (001.

  1. Crystal structure of bis(2-methyl-1H-imidazol-3-ium dihydroxidobis(oxalato-κ2O1,O2stannate(IV monohydrate

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    Mouhamadou Birame Diop

    2016-03-01

    Full Text Available In the structure of the hydrated title salt, (C4H7N22[Sn(C2O42(OH2]·H2O, the asymmetric unit comprises one stannate(IV dianion, two organic cations and one water molecule of crystallization. The [Sn(C2O42(OH2]2− dianion consists of an SnIV atom chelated by two oxalate anions and coordinated by two OH− ligands in a cis octahedral arrangement. Neighbouring anions are connected through O—H...O hydrogen bonds between hydroxide groups and non-coordinating oxalate O atoms into layers expanding parallel to (100. In addition, cations and anions are linked through N—H...O hydrogen bonds, and the water molecule bridges two anions with two O—H...O hydrogen bonds and is also the acceptor of an N—H...O hydrogen bond with one of the cations. Weak C—H...O hydrogen bonds are also observed. The intricate hydrogen bonding leads to the formation of a three-dimensional network.

  2. Tetrakis(dipropylammonium tetrakis(oxalato-κ2O1,O2stannate(IV monohydrate: a complex with an eight-coordinate SnIV atom

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    Ndongo Gueye

    2014-02-01

    Full Text Available In the title salt, [(CH3CH2CH22NH2]4[Sn(C2O44]·H2O, the SnIV atom of the stannate anion is located on a special position with -42m symmetry. It is eight-coordinated by four chelating oxalate anions. The dipropylammonium cation possesses mirror symmetry while the lattice water molecule is disordered about a position with -42m symmetry and has an occupancy of 0.25. In the crystal, the anions and cations are linked by N—H...O hydrogen bonds, forming a three-dimensional network. This network is futher stabilized by weak O—H...O hydrogen bonds involving the water molecules and oxalate O atoms. The crystal studied was refined as an inversion twin.

  3. Effect of biomolecules from human renal matrix of calcium oxalate monohydrate (CaOx stones on in vitro calcium phosphate crystallization

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    Priyadarshini Pathak

    2010-10-01

    Full Text Available PURPOSE: Investigate the activity of high and low molecular weight biomolecules present in the matrix of human calcium oxalate (CaOx stones not only on the initial mineral phase formation of calcium and phosphate (CaP but also on its growth and demineralization of the preformed mineral phase. MATERIALS AND METHODS: Surgically removed renal stones were analyzed by Fourier Transform Infra Red (FTIR spectroscopy and only CaOx stones were extracted with 0.05M EGTA, 1 mM PMSF and 1% ß-mercaptoethanol. Renal CaOx stone extract was separated into > 10 kDa and 10 kDa and 10 kDa fraction lane. CONCLUSION: Both high and low molecular weight biomolecules extracted from human renal matrix of calcium oxalate (CaOx stones have a significant influence on calcium and phosphate (CaP crystallization.

  4. Crystal structure of 2-hydroxy-N-(2-hydroxyethyl-N-{2-hydroxy-3-[(E-N-hydroxyethanimidoyl]-5-methylbenzyl}ethanaminium acetate monohydrate

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    Gary S. Nichol

    2015-03-01

    Full Text Available The structure of the title hydrated molecular salt, C14H23N2O4+·C2H3O2−·H2O, was determined as part of a wider study on the use of the molecule as a polydentate ligand in the synthesis of MnIII clusters with magnetic properties. The cation features intramolecular O—H...N and N—H...O hydrogen-bond interactions. The crystal structure features a range of intermolecular hydrogen-bonding interactions, principally O—H...O interactions between all three species in the asymmetric unit. An R24(8 graph-set hydrogen-bonding motif between the anion and water molecules serves as a unit which links to the cation via the diethanolamine group. Each O atom of the acetate anion accepts two hydrogen bonds.

  5. (±)-trans-6,6'-Dieth-oxy-2,2'-[cyclo-hexane-1,2-diylbis(nitrilo-methanylyl-idene)]diphenol monohydrate.

    Science.gov (United States)

    Mohan, Nithya; Sreejith, S S; Sithambaresan, M; Kurup, M R Prathapachandra

    2014-02-01

    In the title hydrate, C24H30N2O4·H2O, the organic mol-ecule adopts an E conformation with respect to the azomethine double bonds. The cyclo-hexane ring is in a chair conformation. The dihedral angle between benzene rings is 79.6 (2)°. Two intra-molecular O-H⋯N hydrogen bonds are present. In the crystal, the components are linked by O-H⋯O hydrogen bonds and weak C-H⋯π inter-actions, generating a three-dimensional supramolecular architecture.

  6. (±-trans-6,6′-Diethoxy-2,2′-[cyclohexane-1,2-diylbis(nitrilomethanylylidene]diphenol monohydrate

    Directory of Open Access Journals (Sweden)

    Nithya Mohan

    2014-02-01

    Full Text Available In the title hydrate, C24H30N2O4·H2O, the organic molecule adopts an E conformation with respect to the azomethine double bonds. The cyclohexane ring is in a chair conformation. The dihedral angle between benzene rings is 79.6 (2°. Two intramolecular O—H...N hydrogen bonds are present. In the crystal, the components are linked by O–H...O hydrogen bonds and weak C—H...π interactions, generating a three-dimensional supramolecular architecture.

  7. Solvent inclusion in the crystal structure of bis-[(adamantan-1-yl)methanaminium chloride] 1,4-dioxane hemisolvate monohydrate explained using the computed crystal energy landscape.

    Science.gov (United States)

    Mohamed, Sharmarke

    2016-09-01

    Repeated attempts to crystallize 1-adamantane-methyl-amine hydro-chloride as an anhydrate failed but the salt was successfully crystallized as a solvate (2C11H20N(+)·2Cl(-)·0.5C4H8O2·H2O), with water and 1,4-dioxane playing a structural role in the crystal and engaging in hydrogen-bonding inter-actions with the cation and anion. Computational crystal-structure prediction was used to rationalize the solvent-inclusion behaviour of this salt by computing the solvent-accessible voids in the predicted low-energy structures for the anhydrate: the global lattice-energy minimum structure, which has the same packing of the ions as the solvate, has solvent-accessible voids that account for 3.71% of the total unit-cell volume and is 6 kJ mol(-1) more stable than the next most stable predicted structure.

  8. Poly[[diaquabis(μ3-isonicotinato-κ3N:O:O′bis(μ2-isonicotinato-κ2N:Ogadolinium(IIIdisiliver(I] nitrate monohydrate

    Directory of Open Access Journals (Sweden)

    Ji-Huai Wu

    2010-10-01

    Full Text Available In the title compound, {[Ag2Gd(C6H4NO24(H2O2]NO3·H2O}n, the GdIII ion is coordinated by eight O atoms from six isonicotinate ligands and two water molecules in a distorted square antiprismatic geometry. Two AgI ions are each bonded to two N atoms from two isonicotinate ligands in a linear or bow-like fashion [N—Ag—N angles = 178.6 (2 and 147.1 (2°]. These metal ions are connected by the isonicotinate ligands into a layer parallel to (010. O—H...O hydrogen bonds donated by the coordinated and uncoordinated water molecules and intralayer π–π stacking interactions between the pyridine rings [centroid–centroid distances = 3.551 (4 and 3.555 (4 Å] are observed. The layers interact with each other by interlayer Ag...O(aqua contacts [2.731 (4 Å] and π–π stacking interactions between the pyridine rings [centroid–centroid distances = 3.466 (3 and 3.516 (3 Å], resulting in the formation of a three-dimensional supramolecular structure.

  9. (4-Hydr-oxy-2-oxidobenzaldehyde thio-semicarbazonato-κO,N,S)(1,10-phenanthroline-κN,N')zinc(II) dimethyl sulfoxide disolvate monohydrate.

    Science.gov (United States)

    Tan, Kong Wai; Ng, Chew Hee; Maah, Mohd Jamil; Ng, Seik Weng

    2008-12-13

    The Zn(II) atom in the title compound, [Zn(C(8)H(7)N(3)O(2)S)(C(12)H(8)N(2))]·2C(2)H(6)OS·H(2)O, is N,N'-chelated by the N-heterocycle and N,O,S-chelated by the deprotonated Schiff base in a distorted square-pyramidal enviroment. Hydrogen bonds link the mononuclear mol-ecule, the water and the dimethyl sulfoxide (DMSO) mol-ecules into a linear chain motif. One DMSO mol-ecule is disordered over two positions in respect of the S atom in an approximate 1:1 ratio.

  10. Crystal structure of 1,3-bis(3-tert-butyl-2-hydroxy-5-methylbenzyl-1,3-diazinan-5-ol monohydrate

    Directory of Open Access Journals (Sweden)

    Augusto Rivera

    2016-09-01

    Full Text Available In the title hydrate, C28H42N2O3·H2O, the central 1,3-diazinan-5-ol ring adopts a chair conformation with the two benzyl substituents equatorial and the lone pairs of the N atoms axial. The dihedral angle between the aromatic rings is 19.68 (38°. There are two intramolecular O—H...N hydrogen bonds, each generating an S(6 ring motif. In the crystal, classical O—H...O hydrogen bonds connect the 1,3-diazinane and water molecules into columns extending along the b axis. The crystal structure was refined as a two-component twin with a fractional contribution to the minor domain of 0.0922 (18.

  11. Crystal structure of 5,5-bis(4-methylbenzylpyrimidine-2,4,6(1H,3H,5H-trione monohydrate

    Directory of Open Access Journals (Sweden)

    Bhaskarachar Ravi Kiran

    2015-01-01

    Full Text Available The asymmetric unit of the title compound, C20H20N2O3·H2O, contains two independent molecules (A and B, with similar conformations and two independent water molecules. In the crystal, N—H...O and Owater—H...O hydrogen bonds link all moieties into two crystallographically independent kinds of sheets parallel to the ac plane. These independent sheets, each containing either A or B molecules, are further alternately stacked along the b axis and interconnected via C—H...πaryl interactions.

  12. 3-Ethyl-3-hy-droxy-8-meth-oxy-quinoline-2,4(1H,3H)-dione monohydrate.

    Science.gov (United States)

    Kafka, Stanislav; Pevec, Andrej; Proisl, Karel; Kimmel, Roman; Košmrlj, Janez

    2012-11-01

    In the title hydrate, C(12)H(13)NO(4)·H(2)O, the piperidine ring that is fused to the benzene ring is in a sofa conformation with the chiral C atom lying 0.4084 (18) Å out of the plane of the nine fused-ring atoms. In the crystal, O-H⋯O and N-H⋯O hydrogen bonds link the organic mol-ecules and water mol-ecules into chains running along the b-axis direction. The chains are further connected into layers parallel to the bc plane by π-π inter-actions between inversion-related benzene rings [centroid-centroid distance = 3.8846 (9) Å].

  13. Synthesis, crystal structure, and magnetic properties of bis(aqua)[μ-(terepthalato-κo,κo´)]copper(II)monohydrate [Cu(C₈O₄)(OH₂)₂]·H₂O

    Energy Technology Data Exchange (ETDEWEB)

    Nfor, Emmanuel N., E-mail: nforemman@gmail.com [Department of Chemistry, University of Buea, PO Box 63, Buea, SWR (Cameroon); Majoumo-Mbe, Felicite [Department of Chemistry, University of Buea, PO Box 63, Buea, SWR (Cameroon); Ndifon, Peter T. [Department of Inorganic Chemistry, Coordination Chemistry Laboratory, University of Yaounde I, PO Box 812, Yaounde (Cameroon); Duke, Emmanuel O. [Department of Pure and Applied Chemistry, University of Calabar, PMB 1115, Calabar, CRS (Nigeria); Mainsah, Evans N. [Department of Chemistry, University of Buea, PO Box 63, Buea, SWR (Cameroon); Offiong, Offiong E.; Eno, Ededet A. [Department of Pure and Applied Chemistry, University of Calabar, PMB 1115, Calabar, CRS (Nigeria)

    2013-05-01

    A novel one dimensional Cu(II) coordination polymer [Cu(C₈O₄)(OH₂)₂] ·H₂O 1 has been synthesized and characterized by elemental analysis, IR spectroscopy, X-ray crystal diffraction and magnetic measurements. Single-crystal structural analysis shows that complex 1 consist of 1D Cu(II) chain containing threefold bridging ligands, one (syn–syn) carboxylate and two water molecules. The magnetic study of 1 has been investigated, indicating an overall antiferromagnetic interaction in the complex. - Graphical abstract: The complex [Cu(C₈O₄)(OH₂)₂] ·H₂O was prepared by the reaction of solid copper(II)basic carbonate with an aqueous solution of sodium terephthalate under heating at 50–60 {sup o}C after which it was allowed to crystallize at room temperature. The structure of the complex is distorted octahedral. Magnetic study of the complex reveals antiferromagnetic behaviour. Highlights: • A novel copper(II) coordination polymer with terepthalate dianion was grown in an aqueous solution. • The single crystal growth temperature was 25 °C for period of two weeks. • The magnetic property of the complex was studied using SQUID. • The complex showed antiferromagnetic properties.

  14. (E-3,4,5-Trimethoxy-N′-[(6-methoxy-4-oxo-4H-chromen-3-ylmethylidene]benzohydrazide monohydrate

    Directory of Open Access Journals (Sweden)

    Yoshinobu Ishikawa

    2014-08-01

    Full Text Available In the title chromone-tethered benzohydrazide derivative, C21H20N2O7·H2O, the atoms of the 4H-chromen-4-one segment are essentially coplanar (r.m.s. deviation = 0.0073 Å with the largest deviation from the mean plane [0.012 (3 Å] being found for the benzene C atom. The dihedral angles between the chromone segment and the hydrazide plane and between the chromone segment and the benzene ring of the trimethoxybenzene unit are 24.67 (9 and 41.28 (8 Å, respectively. The molecule is connected to the solvent water molecule by O—H...O hydrogen bonds and weak C—H...O interactions. Additional N—H...O interactions are observed and together they link the molecules into chains forming a two-dimensional network along (011.

  15. 2-[(R-Hydroxy(6-methoxyquinolinium-4-ylmethyl]-8-vinyl-1-azoniabicyclo[2.2.2]octane tetrachloridoferrate(III chloride monohydrate

    Directory of Open Access Journals (Sweden)

    Li-Zhuang Chen

    2010-04-01

    Full Text Available In the title salt, (C20H26N2O2[FeCl4]Cl·H2O, the FeIII atom exists in a tetrahedral coordination environment. The cation, anions and water molecules are linked by N—H...Cl, O—H...Cl and O—H...O hydrogen bonds into a layer network.

  16. CCDC 928609: Experimental Crystal Structure Determination : catena-[(mu7-Biphenyl-2,4,4',6-tetracarboxylato)-triaqua-di-cadmium(ii) monohydrate

    KAUST Repository

    Lou, Xin-Hua

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. The dissolution of monosodium urate monohydrate crystals: formulation of a biocompatible buffer solution with potential use in the treatment of gouty arthropathies

    Directory of Open Access Journals (Sweden)

    Gabriella Tamasi

    2013-04-01

    Full Text Available The dissolving abilities (DAs of several aqueous media for microcrystalline monosodium\turate\tmonohydrate\t(MSU, NaC5N4O3H3·H2O have been investigated using UV spectrophotometry for quantitative analytical determinations and X-ray diffraction, scanning electron microscopy and polarized light optical microscopy to assess structural aspects. High DAs were found for a buffer labeled TMT which contains tris(hydroxymethylaminomethane (TRIS, tris(hydroxymethylaminomethane\thydrochloride (TRIS·HCl, D-mannitol (MAN and taurine (TAU and gave DA30=1298(5 mg/L for synthetic MSU after 30 min incubation at 37°C and pH 7.4, most of the dissolution taking place within the first 5-10 min. Semiempirical molecular modelling techniques (ZINDO/1 show a favorable energy balance for the formation of a TRIS-urate-TRIS adduct which might explain the high DA values. Buffers containing linear or dendrimeric polyamines gave DA values which suggest that complex formation toward sodium cations is less important. An ex vivo MSU sample was found to have a significantly lower DA value (DA30=1124(5 mg/L in TMT as well as a lower crystallinity than its synthetic counterpart, possibly related to the presence of a non-crystalline impurity such as endogenous proteins. Cytotoxicity tests based on the MTT assay were used to check the biocompatibility of the TMT buffer and showed only moderate cell mortality after 24 h contact with the buffer solution.

  18. Crystals of monosodium urate monohydrate enhance lipopolysaccharide-induced release of interleukin 1 beta by mononuclear cells through a caspase 1-mediated process.

    NARCIS (Netherlands)

    Giamarellos, E.J.; Mouktaroudi, M.; Bodar, E.J.; Ven, J. van de; Kullberg, B.J.; Netea, M.G.; Meer, J.W.M. van der

    2009-01-01

    OBJECTIVE: Recent studies suggest that crystals of monosodium urate (MSU), deposited in joints of patients with acute gouty arthritis, activate the NACHT domain, leucine-rich repeat and pyrin domain-containing protein (NALP)3 inflammasome. In the present study we have investigated whether production

  19. Synthesis and crystal structure of a new organic compound: Bis(4,4 Prime -diaminodiphenylmethane) (4,4 Prime -diammoniodiphenylmethane) dichloride monohydrate

    Energy Technology Data Exchange (ETDEWEB)

    Wamani, W.; Belhouchet, M., E-mail: belhouchet2002@yahoo.fr; Mhiri, T. [University of Sfax, Solid State Laboratory, Sfax Faculty of Science (Tunisia)

    2013-01-15

    A new organic compound with the formula C{sub 39}H{sub 46}Cl{sub 2}N{sub 6}O was synthesized from aqueous solution of 4,4 Prime -diaminodiphenylmethane and hydrochloric acid at room temperature. This compound crystallizes in the monoclinic space group C2: a = 25.6525(16), b = 5.7107(3), c = 13.7777(8) A, {beta} = 118.862(2) Degree-Sign , V = 1767.64(22) A{sup 3} and Z = 2, giving D{sub x} = 1.288 g cm{sup -3}. The refinement converged to R{sub 1} = 0.027 and wR{sub 2} = 0.0649. The structural arrangement can be described as infinite layers parallel to bc plane. In these layers cations and non protonated molecules are linked with N-H...N hydrogen bonds building [C{sub 39}H{sub 44}N{sub 6}]{sup 2+} organic clusters. These clusters, in turn, are linked by N-H...Cl and O-H...Cl hydrogen bonds.

  20. (1R*,2S*-N,N′-Bis[(E-1H-pyrrol-2-ylmethylidene]cyclohexane-1,2-diamine monohydrate

    Directory of Open Access Journals (Sweden)

    Kate J. Akerman

    2012-12-01

    Full Text Available The title compound, C16H20N4·H2O, was synthesized from cis-1,2-diaminocyclohexane (a racemic mixture of the (1R,2S and (1S,2R enantiomers. The compound crystallized with two molecules (A and B in the asymmetric unit with a single water solvent molecule per Schiff base molecule. Molecules A and B have similar conformations as illustrated by the least-squares-fit with an r.m.s. deviation of 0.242 Å. The molecules within the asymmetric unit are bridged by hydrogen bonds to the two water molecules, resulting in a heterotetramer. The water molecule acts as both a hydrogen-bond donor and acceptor. The pyrrole-imine units are not co-planar, making an angle of 73.9 (3° and 76.9 (3° in molecules A and B, respectively.

  1. Chemical dynamics simulations of the monohydrated OH(-)(H2O) + CH3I reaction. Atomic-level mechanisms and comparison with experiment.

    Science.gov (United States)

    Xie, Jing; Otto, Rico; Wester, Roland; Hase, William L

    2015-06-28

    Direct dynamics simulations, with B97-1/ECP/d theory, were performed to study the role of microsolvation for the OH(-)(H2O) + CH3I reaction. The SN2 reaction dominates at all reactant collision energies, but at higher collision energies proton transfer to form CH2I(-), and to a lesser extent CH2I(-) (H2O), becomes important. The SN2 reaction occurs by direct rebound and stripping mechanisms, and 28 different indirect atomistic mechanisms, with the latter dominating. Important components of the indirect mechanisms are the roundabout and formation of SN2 and proton transfer pre-reaction complexes and intermediates, including [CH3--I--OH](-). In contrast, for the unsolvated OH(-) + CH3I SN2 reaction, there are only seven indirect atomistic mechanisms and the direct mechanisms dominate. Overall, the simulation results for the OH(-)(H2O) + CH3I SN2 reaction are in good agreement with experiment with respect to reaction rate constant, product branching ratio, etc. Differences between simulation and experiment are present for the SN2 velocity scattering angle at high collision energies and the proton transfer probability at low collision energies. Equilibrium solvation by the H2O molecule is unimportant. The SN2 reaction is dominated by events in which H2O leaves the reactive system as CH3OH is formed or before CH3OH formation. Formation of solvated products is unimportant and participation of the (H2O)CH3OH---I(-) post-reaction complex for the SN2 reaction is negligible.

  2. (Carbonato-κ2O,O′bis(1,10-phenanthroline-κ2N,N′cobalt(III nitrate monohydrate

    Directory of Open Access Journals (Sweden)

    Ömer Andaç

    2010-01-01

    Full Text Available The crystal structure of the title compound, [Co(CO3(C12H8N22]NO3·H2O, consists of CoIII complex cations, nitrate anions and uncoordinated water molecules. The CoIII cation is chelated by a carbonate anion and two phenanthroline ligands in a distorted octahedral coordination geometry. A three-dimensional supramolecular structure is formed by O—H...O and C—H...O hydrogen bonding, C—H...π and aromatic π–π stacking [centroid–centroid distance = 3.995 (1Å] interactions.

  3. Bis(2-{[2-(2-hydroxybenzylaminoethyl]aminomethyl}phenolato-κ3N,N′,O1cobalt(III nitrate monohydrate

    Directory of Open Access Journals (Sweden)

    Mouhamadou Moustapha Sow

    2012-02-01

    Full Text Available In the title compound, [Co(C16H19N2O22]NO3·H2O, the CoIII ion is located on an inversion center and is six-coordinated by two phenolate O atoms and four amino N atoms from two diamine ligands, forming an octahedral geometry. The water molecule and the nitrate anion are located close to an inversion center, and are thus equally disordered by symmetry. The crystal packing is stabilized by intermolecular O—H...O hydrogen bonds involving the uncoordinated water molecule and the free phenol hydroxyl group with the nitrate anion. N—H...O hydrogen bonds involving the amino groups and the nitrate anions connect the complex molecules along the c axis.

  4. rac-3-exo-Ammonio-7-anti-carb-oxy-tricyclo-[2.2.1.0.(2,6)]heptane-3-endo-carboxyl-ate monohydrate.

    Science.gov (United States)

    Smith, Graham; Wermuth, Urs D; Jenkins, Ian D

    2012-05-01

    The racemic title compound, C(9)H(11)NO(4)·H(2)O, a tricyclic rearranged amino-norbornane dicarb-oxy-lic acid, is a conformationally rigid analogue of glutamic acid and exists as an ammonium-carboxyl-ate zwitterion, with the bridghead carb-oxy-lic acid group anti-related. In the crystal, N-H⋯O and O-H⋯O hydrogen bonds involving the ammonium, carb-oxy-lic acid and water donor groups with both water and carboxyl O-atom acceptors give a three-dimensional framework structure.

  5. catena-Poly[[di-aqua-[μ2-4-(4-carb-oxy-phen-oxy)benzoato](μ2-4,4'-oxydibenzo-ato)praseodymium(III)] monohydrate].

    Science.gov (United States)

    Li, Ping; Su, Duo-Meng; Zheng, Chang-Ge

    2013-10-05

    In the title compound, {[Pr(C14H8O5)(C14H9O5)(H2O)2]·H2O} n , the Pr(III) cation is eight-coordinated by six carboxyl O atoms from both a monoanionic 4-(4-carb-oxy-phen-oxy)benzoate and a dianionic 4,4'-oxydibenzoate ligand (four bridging with two from a bidentate chelate inter-action), and two O-atom donors from water mol-ecules. A single water mol-ecule of solvation is also present. The complex units are linked through carboxyl O:O' bridges giving a two-dimensional sheet polymer lying parallel to (001). An overall three-dimensional network structure is generated through inter-molecular carb-oxy-lic acid and water O-H⋯O hydrogen bonds and weak C-H⋯O inter-actions.

  6. Crystal structure of 4-(3-carb-oxy-pro-pan-amido)-2-hy-droxy-benzoic acid mono-hydrate.

    Science.gov (United States)

    Tahir, Muhammad Nawaz; Ahmed, Muhammad Naeem; Butt, Arshad Farooq; Shad, Hazoor Ahmad

    2014-12-01

    In the title hydrate, C11H11NO6·H2O, the organic mol-ecule is approximately planar (r.m.s. deviation for the non-H atoms = 0.129 Å) and an intra-molecular O-H⋯O hydrogen bond closes an S(6) ring. In the crystal, the benzoic acid group participates in an O-H⋯O hydrogen bond to the water mol-ecule and accepts a similar bond from another water mol-ecule. The other -CO2H group forms a carb-oxy-lic acid inversion dimer, thereby forming an R 2 (2)(8) loop. These bonds, along with N-H⋯O and C-H⋯O inter-actions, generate a three-dimensional network.

  7. Crystal structure of 2-amino-4-methyl-pyridin-1-ium (2R,3R)-3-carb-oxy-2,3-di-hydroxy-propano-ate monohydrate.

    Science.gov (United States)

    Jovita, J V; Sathya, S; Usha, G; Vasanthi, R; Ramanand, A

    2014-09-01

    The title mol-ecular salt, C6H9N2 (+)·C4H5O6 (-)·H2O, crystallized with two 2-amino-4-methyl-pyridin-1-ium cations, two l-(+)-tartaric acid monoanions [systematic name: (2R,3R)-3-carb-oxy-2,3-di-hydroxy-propano-ate] and two water mol-ecules in the asymmetric unit. In the crystal, the cations, anions and water mol-ecules are linked via a number of O-H⋯O and N-H⋯O hydrogen bonds, and a C-H⋯O hydrogen bond, forming a three-dimensional structure.

  8. Crystal structure of bis[N,N-bis(2-hydroxyethylglycinato-κ3O1,N,O2]cobalt(II monohydrate

    Directory of Open Access Journals (Sweden)

    Yang Liu

    2015-11-01

    Full Text Available The title compound, [Co(C6H12O42]·H2O, was prepared by mild heating of an aqueous solution. The CoII ion has a slightly distorted octahedral coordination environment which is defined by two N atoms occupying the apical position, while the equatorial plane is furnished by two hydroxy O atoms and two carboxylate O atoms. The four hydroxy O atoms from two distinct N,N-bis(2-hydroxyethylglycine (bicH2− ligands act as hydrogen-bond donors with two carboxylate O atoms as acceptors to form O—H...O hydrogen-bonded layers extending parallel to (100. In addition, the guest water molecule acts as both a hydrogen-bond donor and acceptor, so that each Co(bicH22 molecule is connected simultaneously to six neighbouring Co(bicH22 and two guest water molecules by hydrogen bonding.

  9. 4-(4-Chlorophenyl-6-hydroxy-5-(2-thienylcarbonyl-6-(trifluoromethyl-3,4,5,6-tetrahydropyrimidin-2(1H-one monohydrate

    Directory of Open Access Journals (Sweden)

    Mohammad Hossein Mosslemin

    2009-06-01

    Full Text Available The asymmetric unit of the title compound, C16H12ClF3N2O3S·H2O, contains two crystallographically independent organic molecules and two water molecules. The organic species are linked by an intermolecular O—H...O hydrogen bond, while the water molecules are connected to them through intermolecular O—H...N hydrogen bonds. The thiophene and phenyl rings are oriented at dihedral angles of 62.35 (4 in the first independent molecule and 60.74 (5° in the second, while the pyrimidine rings adopt twisted conformations in both molecules. Intramolecular N—H...F interactions result in the formation of two five-membered rings having envelope conformations. In the crystal structure, further intermolecular O—H...O and N—H...O hydrogen bonds link the molecules into chains.

  10. CCDC 860713: Experimental Crystal Structure Determination : catena-[dimethylammonium (mu-5,5'-ethyne-1,2-diyldiisophthalato)-indium N,N-dimethylformamide dimethyl sulfoxide solvate monohydrate

    KAUST Repository

    Zheng, Bing

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. Efficient and Eco-friendly Process for the Synthesis of Bi(indolyl)methanes Catalyzed by Sodium Hydrogensulfate Monohydrate in Ionic Liquid n-Butylpyridinium Tetrafluoroborate

    Institute of Scientific and Technical Information of China (English)

    Li Ping ZHANG; Yi Qun LI; Mei Yun ZHOU

    2006-01-01

    Efficient electrophilic substitution reaction of indoles with various aromatic aldehydes in ionic liquid n-butylpyridinium tetrafluoroborate ([Bpy]BF4) to afford the corresponding bi(indolyl)methanes in excellent yields. The notable advantages of this protocol in terms of low cost of catalyst and ionic liquid, mild conditions, simple operation, short reaction time, high yields and recycling of the ionic liquid.

  12. Normal vibrations and vibrational amplitudes of the water molecule in crystalline barium nitrite monohydrate, Ba(NO 2) 2 · H 2O

    Science.gov (United States)

    Eriksson, Anders; de Villepin, Jacqueline; Romain, François

    1986-01-01

    Infrared and Raman spectroscopy and normal coordinate analysis used to investigate the detailed forms of the internal vibrations and the librations of the water molecule in Ba(NO 2) 2 · H 2O. The asymmetric bonding situation is shown to result in normal vibrations that tend to give displacements more or less localized to one OH bond of the water molecule. Thus, the mixing of twisting and wagging produces two normal modes which are more like H(1) and H(2) out-of-plane displacement, respectively. The corresponding mixing of bending and rocking also occurs, but to a smaller extent. Vibrational amplitudes for the hydrogen nuclei of the water molecule are derived in two ways; from earlier diffraction studies and from the normal coordinate analysis. The agreement between the two sets of amplitude is found to be very good in the OH bond directions and in the out-of-plane direction, but somewhat poorer in the in-plane direction which is perpendicular to the OH bonds. Some systematic deviations from the equilibrium geometry of the water molecule as obtained by neutron diffraction are discussed in view of the calculated normal vibrations and the vibrational model used in the diffraction experiment.

  13. Crystal structure of methyl 4-(4-hydroxyphenyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate

    Directory of Open Access Journals (Sweden)

    Keshab M. Bairagi

    2016-09-01

    Full Text Available The title hydrate, C13H14N2O4·H2O, crystallizes with two formula units in the asymmetric unit (Z′ = 2. The dihedral angles between the planes of the tetrahydropyrimidine ring and the 4-hydroxyphenyl ring and ester group are 86.78 (4 and 6.81 (6°, respectively, for one molecule and 89.35 (4 and 3.02 (4° for the other. In the crystal, the organic molecules form a dimer, linked by a pair of N—H...O hydrogen bonds. The hydroxy groups of the organic molecules donate O—H...O hydrogen bonds to water molecules. Further, the hydroxy group accepts N—H...O hydrogen bonds from amides whereas the water molecules donate O—H...O hydrogen bonds to the both the amide and ester carbonyl groups. Other weak interactions, including C—H...O, C—H...π and π–π, further consolidate the packing, generating a three-dimensional network.

  14. {2-[(2-Acetylhydrazin-1-ylidenemethyl-κ2N1,O]-6-methoxyphenolato-κO1}(nitrato-κOcopper(II monohydrate

    Directory of Open Access Journals (Sweden)

    Ibrahima Elhadj Thiam

    2010-02-01

    Full Text Available In the title complex, [Cu(C10H11N2O3(NO3]·H2O, prepared from the Schiff base N′-(3-methoxy-2-oxidobenzylideneacetohydrazide, the CuII atom is coordinated by two O atoms and one N atom from the ligand and one O atom from a nitrate group in a distorted square-planar geometry. The CuII atom has a weak interaction with another O atom of the nitrate group. The two O atoms of the tridentate Schiff base ligand are in a trans arrangement. O—H...O and N—H...O hydrogen bonds involving the uncoordinated water molecule are observed.

  15. The Preparation and Characterization of the Geometric Isomers of a Coordination Complex: cis- and trans-bis Glycinato Copper (II) Monohydrates.

    Science.gov (United States)

    O'Brien, Paul

    1982-01-01

    Preparation of cis and trans isomers of the kinetically labile bis glycinato copper (II) has a number of advantages including its facility, economy, ready theoretical interpretation, and biological relevance. Background information, laboratory procedures, results/discussion are provided for this experiment which can be completed in a single,…

  16. Synthesis and Crystal Structure of Tri(4-(3-hydroxy- 2-ethyl-4-pyridinone-1-yl)-aniline Condensation Salicylaldehydato) Monohydratotricopper(II) Dimethylformamide Monohydrate Solvate

    Institute of Scientific and Technical Information of China (English)

    路再生; 牛德仲; 屠树江; 陈久桐

    2003-01-01

    The title complex [Cu3L3(H2O)]@DMF(H2O (H2L = 4-(3-hydroxy-2-ethyl-4- pyridinone-1-yl)-aniline condensation salicylaldehyde) was obtained. The single-crystal X-ray study shows that it is a trinuclear compound [Cu3(C20H15N2O3)3(H2O)]@DMF@H2O. The coordi- nation sphere about each copper ion in the complex consists of two oxygen atoms from hydroxylpyridinone moiety of one ligand and one oxygen and one nitrogen atoms from salicyladehyde Schiff-base moiety of another ligand arranged in a slightly distorted square planar geometry. Among the three copper ions, one (Cu(2)) is coordinated by the other oxygen atom of water molecule on the fifth coordinate position to form a distorted square pyramid geometry. The crystal is of monoclinic, space group P21/c with a = 12.9202(5), b = 27.197(1), c = 17.0116(7)(A°),β= 100.588(1)°, V = 5875.9(4)(A°)3, Z = 4, C63H57N7O12Cu3, Mr = 1294.78, Dc = 1.464 g/cm3,μ= 1.146 mm-1, F(000) = 2668, R = 0.0784 and wR = 0.1546 for 6926 observed reflections with I > 2σ(I). The differences of coordinate bond lengths are observed between anhydrous and hydrous units: in the former unit, the average bond lengths are 1.978(A°)for Cu-N (azomethine), 1.883(A°) for Cu-O (phenolic) in Schiff-base moiety, 1.959(A°) for Cu-O (keto), and 1.919(A°) for Cu-O (hydroxy) in hydroxypyridinone moiety; while those in the latter are longer with the following corresponding values: 1.985(5), 1.908(5), 1.993(5) and 1.919(4)(A°), respectively. The Cu(2)-O (water) bond length is 2.375(6)(A°).

  17. Bis{4-[(3,5-dimethyl-1H-pyrazol-4-ylselanyl]-3,5-dimethyl-1H-pyrazol-2-ium} chloride monohydrate

    Directory of Open Access Journals (Sweden)

    Maksym Seredyuk

    2012-07-01

    Full Text Available In the title compound, 2C10H15N4Se+·Cl−·OH−, a singly protonated molecule of the organic selenide participates in hydrogen bonding with neighboring molecules, forming zigzag chains along [001]. The molecule adapts a cis bridging mode with a C—Se—C angle of 102.13 (15°. π–π stacking interactions are observed between the closest pyrazole rings of neighboring chains [centroid–centroid distance = 3.888 (1 Å] and hydrogen bonding occurs through bridging chloride anions and hydroxide groups. Additionally, O—H...Cl hydrogen bonds are formed.

  18. Bis{4-[(3,5-dimethyl-1H-pyrazol-4-yl)selan­yl]-3,5-dimethyl-1H-pyrazol-2-ium} chloride monohydrate

    Science.gov (United States)

    Seredyuk, Maksym; Pavlenko, Vadim A.; Znovjyak, Kateryna O.; Gumienna-Kontecka, Elzbieta; Penkova, Larysa

    2012-01-01

    In the title compound, 2C10H15N4Se+·Cl−·OH−, a singly protonated mol­ecule of the organic selenide participates in hydrogen bonding with neighboring mol­ecules, forming zigzag chains along [001]. The molecule adapts a cis bridging mode with a C—Se—C angle of 102.13 (15)°. π–π stacking inter­actions are observed between the closest pyrazole rings of neighboring chains [centroid–centroid distance = 3.888 (1) Å] and hydrogen bonding occurs through bridging chloride anions and hydroxide groups. Additionally, O—H⋯Cl hydrogen bonds are formed. PMID:22807889

  19. Bis{4-[(3,5-dimethyl-1H-pyrazol-4-yl)selan-yl]-3,5-dimethyl-1H-pyrazol-2-ium} chloride monohydrate.

    Science.gov (United States)

    Seredyuk, Maksym; Pavlenko, Vadim A; Znovjyak, Kateryna O; Gumienna-Kontecka, Elzbieta; Penkova, Larysa

    2012-07-01

    In the title compound, 2C(10)H(15)N(4)Se(+)·Cl(-)·OH(-), a singly protonated mol-ecule of the organic selenide participates in hydrogen bonding with neighboring mol-ecules, forming zigzag chains along [001]. The molecule adapts a cis bridging mode with a C-Se-C angle of 102.13 (15)°. π-π stacking inter-actions are observed between the closest pyrazole rings of neighboring chains [centroid-centroid distance = 3.888 (1) Å] and hydrogen bonding occurs through bridging chloride anions and hydroxide groups. Additionally, O-H⋯Cl hydrogen bonds are formed.

  20. Zigzag polymer chains in catena-poly[[[triaqua(isobutyrato-κO)magnesium(II)]-μ-isobutyrato-κ(2)O:O'] monohydrate].

    Science.gov (United States)

    Malaestean, Iurie L; Schmitz, Sebastian; Ellern, Arkady; Kögerler, Paul

    2013-10-01

    The structure of the title compound, {[Mg(C4H7O2)2(H2O)3]·H2O}n, features one-dimensional ···(μ2-ib)Mg(μ2-ib)Mg··· zigzag chains (ib is isobutyrate) parallel to the c axis. The octahedral Mg environment is completed by three fac-oriented terminal water ligands, as well as one further monodentate end-on coordinated ib ligand. In the crystal structure, the hydrophobic ib groups are all oriented within one half of the coordination perimeter of each chain, whereas the water ligands, together with hydrogen-bonded noncoordinated solvent water molecules, define the other half. Along the a axis, neighbouring strands are oriented so that both the hydrophilic and hydrophobic sides are adjacent to each other. This results in an extensive hydrogen-bonding network within the hydrophilic areas, also involving an additional solvent water molecule per formula unit. There are van der Waals contacts between the aliphatic isopropyl groups of the hydrophobic areas.

  1. Diaqua-bis-[bis-(pyrazin-2-yl) sulfide-κN (4)]bis-(thio-cyanato-κN)iron(II) monohydrate

    National Research Council Canada - National Science Library

    Wöhlert, Susanne; Jess, Inke; Näther, Christian

    2013-01-01

    ...) sulfide ligands and two water mol-ecules in an slightly distorted octa-hedral geometry. The Fe(II) cation is located on a center of inversion and the lattice water mol-ecule on a twofold rotation axis...

  2. Third order optical non-linear (Z-scan), birefringence, photoluminescence, mechanical and etching studies on melaminium levulinate monohydrate (MLM) single crystal for optical device applications

    Science.gov (United States)

    Sivakumar, N.; Anbalagan, G.

    2016-10-01

    Z-scan studies on the grown crystal was investigated by diode-pumped Nd; YAG laser. Nonlinear refractive index (n2) and third-order nonlinear optical susceptibility (χ3) values of MLM were found to be -1.0 × 10-8 cm2/W and 1.36 × 10-6 esu respectively. Powder X-ray diffraction analysis depicted that the crystal belongs to monoclinic system with space group P21/c. Birefringence study revealed the optical dispersion behavior of MLM crystal. Linear refractive index on (10-1) plane was measured by prism coupling technique and was estimated to be 1.4705. Hardness study was carried out along three different planes which exhibit hardness anisotropy of 41.11%. Meyer's index values of the grown crystal for the (10-1), (010) and (111) planes were found to be 2.39, 2.61 and 2.04 respectively. Etching studies on the prominent (10-1) growth plane was explained by two dimensional layer growth mechanisms. Photoluminescence study was performed on MLM crystal to explore its efficacy towards optical device fabrications.

  3. (9S,13R,14S-7,8-Didehydro-4-(4-iodobenzyloxy-3,7-dimethoxy-17-methylmorphinan-6-one monohydrate

    Directory of Open Access Journals (Sweden)

    Xing-Liang Zheng

    2010-11-01

    Full Text Available In the title compound, C26H28INO4·H2O, benzene rings are inclined at a dihedral angle of 69.9 (1°. The N-containing ring exhibits a chair conformation, while the other rings approximate to envelope conformations. In the crystal, the uncoordinated water molecule forms intermolecular O—H...O and O—H...N hydrogen bonds.

  4. Ethyl 2-(4-bromophenyl-1-[3-(1H-imidazol-1-ylpropyl]-1H-benzimidazole-5-carboxylate monohydrate

    Directory of Open Access Journals (Sweden)

    Yeong Keng Yoon

    2011-11-01

    Full Text Available In the title compound, C22H21BrN4O2·H2O, the two pyrazole rings are essentially planar [maximum deviations 0.002 (1 and 0.002 (1 Å], and form a dihedral angle of 73.46 (9°. The dihedral angle between the benzene rings is 29.33 (7°. In the crystal, molecules are connected via C—H...O and O—H...N hydrogen bonds, forming layers in the ab plane.

  5. (S,Z-3-Phenyl-2-[(1,1,1-trichloro-7-methoxy-2,7-dioxohept-3-en-4-ylamino]propanoic acid monohydrate

    Directory of Open Access Journals (Sweden)

    Alex Fabiani Claro Flores

    2014-02-01

    Full Text Available In the title compound, C17H18Cl3NO5·H2O, intramolecular N—H...O and C—H...Cl hydrogen bonds form S(6 and S(5 ring motifs, respectively. The chiral organic molecule is connected to the solvent water molecule by a short O—H...O hydrogen bond. In the crystal, a weak C—H...Cl interaction connects the organic molecules along [100] while the water molecules act as bridges between the organic molecules in both the [100] and [010] directions, generating layers parallel to the ab plane.

  6. 5-Benzoyl-4-hydroxy-6-(4-nitrophenyl-4-trifluoromethyl-3,4,5,6-tetrahydropyrimidin-2(1H-one monohydrate

    Directory of Open Access Journals (Sweden)

    Feng-Ling Yang

    2009-01-01

    Full Text Available The asymmetric unit of the title compound, C18H14F3N3O5·H2O, contains two independent formula units. The two heterocyclic molecules differ in the orientations of the benzoylphenyl group with respect to the tetrahydropyrimidine ring [C—C—C—C torsion angles of 64.5 (3 and 67.1 (3°]. In both molecules the pyrimidine ring adopts a half-chair conformation. The molecules are linked into a two-dimensional network parallel to (001 by N—H...O and O—H...O hydrogen bonds.

  7. Drug: D02120 [KEGG MEDICUS

    Lifescience Database Archive (English)

    Full Text Available D02120 Mixture, Drug Citric acid monohydrate - potassium bicarbonate mixt; K-lyte (...TN) Citric acid monohydrate [DR:D01222], Potassium bicarbonate [DR:D02077] PubChem: 7849181 LigandBox: D02120 ...

  8. STUDIES ON SOME VO(IV), Ni(II) AND Cu(II) COMPLEXES OF NON ...

    African Journals Online (AJOL)

    a

    properties and stability [8-9]. A number ... sulfate monohydrate, nickel(II) acetate tetrahydrate and copper(II) acetate monohydrate were available ... anhydrous calcium chloride and recrystallized from hot ethanol to give the required Schiff base.

  9. Drug: D08815 [KEGG MEDICUS

    Lifescience Database Archive (English)

    Full Text Available D08815 Mixture, Drug Monobasic sodium phosphate monohydrate - dibasic sodium phosphate anhydr...ous mixt; Z-521; Visiclear (TN) Monobasic sodium phosphate monohydrate, Dibasic sodium phosphate anhydr...ous Therapeutic category: 3229 7990 Therapeutic category of drugs in Japan [BR:br08301] 3 Agents affect...onobasic sodium phosphate monohydrate - dibasic sodium phosphate anhydrous mixt 7 Agents not mainly for ther...15 Monobasic sodium phosphate monohydrate - dibasic sodium phosphate anhydrous mixt PubChem: 96025498 ...

  10. Poly[[diaqua-μ4-pyrazine-2,3-dicarboxylato-κ6N,O2:O2′:O3,O3′:O3-strontium(II] monohydrate

    Directory of Open Access Journals (Sweden)

    Vahid Amani

    2008-07-01

    Full Text Available In the title compound, {[Sr(C6H2N2O4(H2O2]·H2O}n, the SrII ions are bridged by the pyrazine-2,3-dicarboxylate ligands with the formation of two-dimensional polymeric layers parallel to the ac plane. Each SrII ion is eight-coordinated by one N and five O atoms from the four ligands and two water molecules. The coordination polyhedron is derived from a pentagonal bipyramid with an O atom at the apex on one side of the equatorial plane and two O atoms sharing the apical site on the other side. The coordinated and uncoordinated water molecules are involved in O—H...O and O—H...N hydrogen bonds, which consolidate the crystal structure.

  11. Aquabis(1,1,1,5,5,5-hexafluoroacetylacetonato[4′-(4-pyridyl-2,2′:6′,2′′-terpyridine]ytterbium(III chloride methanol monosolvate monohydrate

    Directory of Open Access Journals (Sweden)

    Toru Okawara

    2012-01-01

    Full Text Available The title compound, [Yb(C5HF6O22(C20H14N4(H2O]Cl·CH3OH·H2O, adopts an eight-coordinated geometry around the YbIII atom consisting of a 4′-(4-pyridyl-2,2′:6′,2′′-terpyridine (pytpy ligand, two 1,1,1,5,5,5-hexafluoroacetylacetonate (hfac anions and an aqua ligand. In the solid state, the compound forms supramolecular chains running along the b-axis via intermolecular hydrogen bonds between the Yb—OH2 unit and the N-atom donor of the 4-pyridyl pendant of pytpy, with an O...N distance of 2.686 (4 Å. A chloride counter-anion and lattice methanol and water solvent molecules occupy a hydrophilic columnar space along the coordination chains. O—H...Cl hydrogen bonds occur. The two water molecules and the four trifluoromethyl groups are disordered over two sets of sites, each with different occupancy ratios.

  12. Crystal structure of hexa-aqua-nickel(II) bis-{5-bromo-7-[(2-hy-droxy-eth-yl)amino]-1-methyl-6-oxido-quinolin-1-ium-3-sulfonate} monohydrate.

    Science.gov (United States)

    Le Thi Hong, Hai; Nguyen Thi Ngoc, Vinh; Do Thi Van, Anh; Van Meervelt, Luc

    2016-09-01

    The asymmetric unit of the title compound, [Ni(H2O)6](C12H12BrN2O5S)2·H2O, contains a half hexa-aqua-nickel(II) complex cation with the Ni(II) ion lying on an inversion center, one 5-bromo-7-[(2-hy-droxy-eth-yl)amino]-1-methyl-6-oxido-quinolin-1-ium-3-sulfonate (QAO) anion and a half lattice water mol-ecule on a twofold rotation axis. In the crystal, QAO anions are stacked in a column along the c axis by π-π stacking inter-actions [centroid-centroid distances 3.5922 (10)-3.7223 (11) Å]. The columns are inter-linked by hexa-aqua-nickel(II) cations through O-H⋯O and N-H⋯O hydrogen bonds.

  13. (2-Carboxybenzoato-κ2O1,O1′(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ4Nnickel(II perchlorate monohydrate

    Directory of Open Access Journals (Sweden)

    Guang-Chuan Ou

    2009-07-01

    Full Text Available The title compound, [Ni(C8H5O4(C16H36N4]ClO4·H2O, has the NiII atom in a distorted octahedral geometry, surrounded by coordination by four N atoms of the 5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane ligand in a folded configuration, and two carboxylate O atoms of the 2-carboxybenzoate ligand in cis positions. The complex cation, the disordered perchlorate anion [occupancies 0.639 (8:0.361 (8] and uncoordinated water molecules engage in N—H...O and O—H...O hydrogen bonding, forming a layer structure parallel to (010.

  14. 1-Carboxymethyl-3-methyl-1H-imidazol-3-ium chloride 2-(3-methyl-1H-imidazol-3-ium-1-yl)acetate monohydrate: a crystal stabilized by imidazolium zwitterions.

    Science.gov (United States)

    Zhang, Heng; Chang, Liangliang; Wang, Na; Xuan, Xiaopeng

    2013-10-01

    The title compound, C6H9N2O2(+)·Cl(-)·C6H8N2O2·H2O, contains one 2-(3-methyl-1H-imidazol-3-ium-1-yl)acetate inner salt molecule, one 1-carboxymethyl-3-methyl-1H-imidazol-3-ium cation, one chloride ion and one water molecule. In the extended structure, chloride anions and water molecules are linked via O-H···Cl hydrogen bonds, forming an infinite one-dimensional chain. The chloride anions are also linked by two weak C-H···Cl interactions to neighbouring methylene groups and imidazole rings. Two imidazolium moieties form a homoconjugated cation through a strong and asymmetric O-H···O hydrogen bond of 2.472 (2) Å. The IR spectrum shows a continuous D-type absorption in the region below 1300 cm(-1) and is different to that of 1-carboxymethyl-3-methylimidazolium chloride [Xuan, Wang & Xue (2012). Spectrochim. Acta Part A, 96, 436-443].

  15. CCDC 1429305: Experimental Crystal Structure Determination : (mu-pyrazole-3,5-dicarboxylato)-(mu-acetato)-bis(2,2':6',2''-terpyridine)-di-ruthenium(ii) chloroform ethanol solvate monohydrate

    KAUST Repository

    Di Giovanni, Carlo

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. Aqua(2,2′-diamino-4,4′-bi-1,3-thiazole-κ2N3,N3′(thiodiacetato-κ3O,S,O′nickel(II monohydrate

    Directory of Open Access Journals (Sweden)

    Yan-Li Wang

    2011-06-01

    Full Text Available In the title compound, [Ni(C4H4O4S(C6H6N4S2(H2O]·H2O, the NiII cation assumes a distorted octahedral coordination geometry formed by a diaminobithiazole (DABT ligand, a thiodiacetate (TDA dianion and a coordinated water molecule. The tridentate TDA chelates to the Ni cation in a facial configuration, and both chelating rings display the envelope conformations. The two thiazole rings of the DABT ligand are twisted with respect to each other, making a dihedral angle of 9.96 (9°. Extensive O—H...O, N—H...O and weak C—H...O hydrogen bonding is present in the crystal structure.

  17. 2-((1E-1-{2-[(2Z-3,4-Diphenyl-2,3-dihydro-1,3-thiazol-2-ylidene]hydrazin-1-ylidene}ethylpyridin-1-ium bromide monohydrate

    Directory of Open Access Journals (Sweden)

    Mehmet Akkurt

    2014-04-01

    Full Text Available In the title compound, C22H19N4S+·Br−·H2O, the dihedral angles between the phenyl groups and the mean plane of the thiazolylidene ring are 34.69 (13 and 64.27 (13°, respectively, while that between the thiazolylidene and pyridinium rings is 14.73 (13°. In the crystal, zigzag chains of alternating bromide ions and water molecules associate through O—H...Br interactions run in channels approximately parallel to the b axis. These chains help form parallel chains of cations through N—H...O, C—H...N and C—H...Br hydrogen bonds.

  18. 2-((1E-1-{2-[(2Z-4-(4-Bromophenyl-3-phenyl-2,3-dihydro-1,3-thiazol-2-ylidene]hydrazin-1-ylidene}ethylpyridin-1-ium bromide monohydrate

    Directory of Open Access Journals (Sweden)

    Joel T. Mague

    2014-03-01

    Full Text Available In the title hydrated molecular salt, C22H18BrN4S+·Br−·H2O, the aromatic rings make dihedral angles of 14.20 (12, 34.29 (10 and 68.75 (11° with the thiazole ring. In the crystal, molecules are linked into chains running parallel to the a axis by association of the bromide ions and the water molecules of crystallization with the cations via N—H...O, O—H...Br, C—H...N and C—H...Br hydrogen-bonding interactions. C—H...π and C—Br...π [3.7426 (11 Å, 161.73 (7°] interactions are also observed, forming infinite chains extending along the b-axis direction.

  19. Decacarbonyl-1κ3C,2κ3C,3κ4C-bis[tris(3-chlorophenylphosphine]-1κP,2κP-triangulo-triruthenium(0 monohydrate

    Directory of Open Access Journals (Sweden)

    Omar bin Shawkataly

    2010-05-01

    Full Text Available The asymmetric unit of the title triangulo-triruthenium compound, [Ru3(C18H12Cl3P2(CO10]·H2O, consists of one triangulo-triruthenium complex and one disordered water solvent molecule. Two of the 3-chlorophenyl rings are disordered over two positions with refined site occupancies of 0.671 (3/0.329 (3 and 0.628 (3/0.372 (3. The water molecule is disordered over two positions with refined site occupancies of 0.523 (7 and 0.477 (7. Two equatorial carbonyl groups have been substituted by the two monodentate phosphine ligands, leaving one equatorial and two axial carbonyl substituents on the two Ru atoms. The remaining Ru atom carries two equatorial and two axial terminal carbonyl ligands. In the crystal structure, molecules are linked into columns along the a axis by intermolecular C—H...Cl and C—H...O hydrogen bonds. The molecular structure is stabilized by weak intramolecular C—H...O hydrogen bonds.

  20. Crystal structure and spectroscopic analysis of a new oxalate-bridged MnII compound: catena-poly[guanidinium [[aquachloridomanganese(II]-μ2-oxalato-κ4O1,O2:O1′,O2′] monohydrate

    Directory of Open Access Journals (Sweden)

    Hiba Sehimi

    2016-05-01

    Full Text Available As part of our studies on the synthesis and the characterization of oxalate-bridged compounds M–ox–M (ox = oxalate dianion and M = transition metal ion, we report the crystal structure of a new oxalate-bridged MnII phase, {(CH6N3[Mn(C2O4Cl(H2O]·H2O}n. In the compound, a succession of MnII ions (situated on inversion centers adopting a distorted octahedral coordination and bridged by oxalate ligands forms parallel zigzag chains running along the c axis. These chains are interconnected through O—H...O hydrogen-bonding interactions to form anionic layers parallel to (010. Individual layers are held together via strong hydrogen bonds involving the guanidinium cations (N—H...O and N—H...Cl and the disordered non-coordinating water molecule (O—H...O and O—H...Cl, as well as by guanidinium π–π stacking. The structural data were confirmed by IR and UV–Visible spectroscopic analysis.

  1. Synthesis and characterization of two organic cation hydrogensulfates: 1-(2,5-dimethylphenyl)piperazine-1,4-diium bis(hydrogensulfate) monohydrate (SI) and 1-(2,3-dimethylphenyl)piperazine-1,4-diium bis(hydrogensulfate) (SII)

    Science.gov (United States)

    Arbi, M.; Khedhiri, L.; Wojtaś, M.; Jeanneau, E.; Lefebvre, F.; Ben Nasr, C.

    2017-04-01

    Treatment of 1-(2,5-dimethylphenyl)piperazine and 1-(2,3-dimethylphenyl)piperazine with H2SO4 in 2:1 molar ratio at RT affords the corresponding sulfate salts [C12H20N2][HSO4]2·H2O (SI) and [C12H20N2][HSO4]2 (SII). These compounds have been characterized by X-ray diffraction, thermal analysis and spectroscopic investigations (IR and NMR). In the atomic arrangement of (SI) the HSO4- anions are associated by pairs linked to the water molecules forming corrugated ribbons, while in the (SII) structure, the pairs of the HSO4- anions form corrugated chains. Solid-state 13C and 15N CP-MAS NMR spectroscopies are in agreement with the X-ray structure. The vibrational absorption bands were identified by infrared spectroscopy. NMR peaks were attributed with the aid of DFT calculations. The electronic properties such as HOMO and LUMO energies were determined.

  2. (±)-trans-6,6′-Dieth­oxy-2,2′-[cyclo­hexane-1,2-diylbis(nitrilo­methanylyl­idene)]diphenol monohydrate

    Science.gov (United States)

    Mohan, Nithya; Sreejith, S. S.; Sithambaresan, M.; Kurup, M. R. Prathapachandra

    2014-01-01

    In the title hydrate, C24H30N2O4·H2O, the organic mol­ecule adopts an E conformation with respect to the azomethine double bonds. The cyclo­hexane ring is in a chair conformation. The dihedral angle between benzene rings is 79.6 (2)°. Two intra­molecular O—H⋯N hydrogen bonds are present. In the crystal, the components are linked by O–H⋯O hydrogen bonds and weak C—H⋯π inter­actions, generating a three-dimensional supramolecular architecture. PMID:24764896

  3. Comparison of Mometasone Furoate Monohydrate (Nasonex and Fluticasone Propionate (Flixonase Nasal Sprays in the Treatment of Dust Mite-sensitive Children with Perennial Allergic Rhinitis

    Directory of Open Access Journals (Sweden)

    Ka-Kit Mak

    2013-08-01

    Conclusion: Following the 4-week therapy, MFM provided greater improvement compared to FP for symptoms of childhood perennial-allergic rhinitis. Based on their TSSs, the MFM group experienced more effective relief of nasal symptoms, whereas the FP group experienced more effective relief of non-nasal symptoms.

  4. 4-(4-Chloro-phen-yl)-6-hydr-oxy-5-(2-thienyl-carbonyl)-6-(trifluoro-meth-yl)-3,4,5,6-tetra-hydro-pyrimidin-2(1H)-one monohydrate.

    Science.gov (United States)

    Mosslemin, Mohammad Hossein; Nateghi, Mohammad Reza; Sadoughi, Hesamaddin; Lamei, Asal

    2009-05-20

    The asymmetric unit of the title compound, C(16)H(12)ClF(3)N(2)O(3)S·H(2)O, contains two crystallographically independent organic mol-ecules and two water mol-ecules. The organic species are linked by an inter-molecular O-H⋯O hydrogen bond, while the water mol-ecules are connected to them through inter-molecular O-H⋯N hydrogen bonds. The thio-phene and phenyl rings are oriented at dihedral angles of 62.35 (4) in the first independent mol-ecule and 60.74 (5)° in the second, while the pyrimidine rings adopt twisted conformations in both molecules. Intra-molecular N-H⋯F inter-actions result in the formation of two five-membered rings having envelope conformations. In the crystal structure, further inter-molecular O-H⋯O and N-H⋯O hydrogen bonds link the mol-ecules into chains.

  5. (6S,7S,8S,8aS-6-Ethyl-7,8-dihydroxy-1,5,6,7,8,8a-hexahydroindolizin-3(2H-one monohydrate

    Directory of Open Access Journals (Sweden)

    Jozefína Žúžiová

    2010-12-01

    Full Text Available The absolute configuration of the title compound, C10H17NO3·H2O, was assigned from the synthesis. In the molecular structure, the central six-membered ring of the indolizine moiety adopts a chair conformation, with two atoms displaced by −0.578 (2 and 0.651 (1 Å from the plane of the other four atoms [maximum deviation 0.019 (2 Å] The conformation of the fused oxopyrrolidine ring is close to that of a flat envelope, with the flap atom displaced by 0.294 (1 Å from the plane through the remaining four atoms. In the crystal, one of the hydroxy groups is hydrogen-bonded to two water molecules, while the other hydroxy group exhibits an intermolecular hydrogen bond to the carbonyl O atom, resulting in a chain parallel to the b axis.

  6. Bis(μ-cyclo­hexane-1,4-dicarboxyl­ato)bis­{aqua­[1-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)naphthalen-2-ol]cadmium} monohydrate

    OpenAIRE

    Wang, Xiu-Yan; MA, Shuai; He, Yu

    2011-01-01

    The asymmetric unit of the title compound, [Cd2(C8H10O4)2(C23H14N4O)2(H2O)2]·H2O, consists of one half of the dimeric complex, which lies about an inversion centre, and a half-occupancy solvent water mol­ecule on a general position. Each CdII cation is six-coordinated by the two N atoms from one 1-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)naphthalen-2-ol (L) ligand and three O atoms from two different 1,4-chdc2− ligands (1,4-H2chdc = cyclo­hexane-1,4-dicarb­oxy­lic acid), two coordinating in...

  7. In vivo evaluation of injectable calcium phosphate cement composed of Zn- and Si-incorporated β-tricalcium phosphate and monocalcium phosphate monohydrate for a critical sized defect of the rabbit femoral condyle.

    Science.gov (United States)

    Paul, Kallyanashis; Lee, Byung Yeol; Abueva, Celine; Kim, Boram; Choi, Hwan Jun; Bae, Sang Ho; Lee, Byong Taek

    2017-02-01

    Zinc (Zn) enhances bone formation with mineralization and is an essential element of osteoblastic proliferation. Silicon (Si) is important in apatite formation coupled with the promotion of osteogenesis. The primary focus of this work was the assessment of the bone healing capacity of calcium phosphate cements (CPC) composed of Zn- and Si-incorporated β-tri calcium phosphate (TCP) and mono calcium phosphate mono hydrate (MCPM). Zn- and Si-incorporated β-TCP was synthesized through a sol gel process with varying amounts of Zn: (3, 6, or 9% w/w) and 15% w/w Si. Fabricated CPC samples were characterized by scanning electron microscopy, setting time, injectability, compressive strength and initial pH change with time. Compositional analysis and the effects of Zn and Si on cellular interaction were evaluated by energy dispersive X-ray spectroscopy mapping, viability determination and F-actin assay. The data were used to optimize the CPC formulation. The efficacy of bone healing was investigated via implantation into critical sized rabbit femoral condyle defects for 4 and 8 weeks. CPC cement with 6% (w/w) Zn content was the best candidate for faster bone healing (bone to tibial volume ratio in 8 weeks: 22.78% ± 0.02). Significantly faster degradation was also revealed. Bone healing was significantly delayed when CPC cement with 9% (w/w) Zn was used. © 2015 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 105B: 260-271, 2017.

  8. NTP Toxicology and Carcinogenesis Studies of Pentaerythritol Tetranitrate (CAS No. 78-11-5) with 80% D-Lactose Monohydrate (PETN, NF) in F344/N Rats and B6C3F1 Mice (Feed Studies).

    Science.gov (United States)

    1989-08-01

    Pentaerythritol tetranitrate (PETN, NF) is a drug used to prevent angina pectoris. PETN without a lactose stabilizer is used as an explosive. NTP Toxicology and Carcinogenesis studies were conducted by administering PETN, NF, to groups of F344/N rats and B6C3F1 mice of each sex once by gavage or in feed for 14 days, 13 or 14 weeks, or 2 years. The PETN component was greater than 99% pure. Genetic toxicology studies were conducted with Salmonella typhimurium and Chinese hamster ovary (CHO) cells. Fourteen-Day and Thirteen-Week Studies: All rats and mice lived to the end of the 14-day studies (dietary concentrations up to 50,000 ppm). Final mean body weights of dosed and control rats were comparable. The final mean body weight of female mice that received 50,000 ppm was 13% lower than that of controls. No clinical signs or toxic lesions were attributed to PETN, NF, administration. All rats and mice lived to the end of the 13-week (mice) and 14-week (rats) studies (dietary concentrations up to 50,000 ppm). Final mean body weights of dosed and control rats and mice were similar, although weight gains of female rats at 25,000 and 50,000 ppm were less than that of controls. The nitrite level in urine of rats and methemoglobin levels in whole blood of rats and mice were not affected by administration of PETN, NF. An adenoma of the Zymbal gland was seen in a female rat that received 50,000 ppm. A hepatocellular adenoma was seen in a female mouse that received 50,000 ppm. Based on these results and the NTP convention of limiting concentrations in 2-year feed studies to 5% of the diet, the 2-year studies were conducted by administering 0, 25,000 or 50,000 ppm PETN, NF, in feed for 104 weeks to groups of 50 male rats and for 103 weeks to groups of 49 or 50 mice of each sex. Groups of 50 female rats were given feed containing 0, 6,200, or 12,500 ppm PETN, NF, for 104 weeks. Body Weight and Survival in the Two-Year Studies: Mean body weights of high dose male rats were 2%-9% lower than those of controls throughout the study; body weights of all groups of female rats were similar. No significant differences in survival were observed between any groups of rats of either sex (male: control, 23/50; low dose, 29/50; high dose, 29/50; female: 33/50; 33/50; 31/50). Mean body weights of dosed and control mice were similar. The survival of both groups of dosed male mice was significantly greater than that of the controls (26/49; 38/50; 38/50). No significant differences in survival were observed between any groups of female mice (38/50; 30/50; 38/50). Nonneoplastic and Neoplastic Effects in the Two-Year Studies: No nonneoplastic lesions were attributed to PETN, NF, administration in rats or mice. Neoplasms of the Zymbal gland occurred in dosed male (control, 0/49; low dose, 3/45; high dose, 2/41) and dosed female (0/36; 1/37; 3/35) rats. The historical incidence of these neoplasms is 1% +/- 2% in untreated males and 0.6% +/- 1% in females. At no site was a significantly increased incidence of neoplasms observed in dosed male or female mice. Genetic Toxicology: PETN, NF, was not mutagenic in S. typhimurium strains TA98, TA100, TA1535, or TA1537 when tested with or without exogenous metabolic activation (S9). When tested for cytogenetic effects in cultured CHO cells, PETN, NF, induced sister chromatid exchanges (SCEs) in the presence and absence of metabolic activation; no induction of chromosomal aberrations was observed in CHO cells with or without activation. Audit: The data, documents, and pathology materials from the 2-year studies of PETN, NF, have been audited. The audit findings show that the conduct of the studies is documented adequately and support the data and results given in this Technical Report. Conclusions: Under the conditions of these 2-year feed studies, there was equivocal evidence of carcinogenic activity of PETN, NF, for male and female F344/N rats, based on a marginal increase in neoplasms of the Zymbal gland. Female rats might have tolerated a higher dose. There was no evidence of carcinogenic activity of PETN, NF, forher dose. There was no evidence of carcinogenic activity of PETN, NF, for male or female B6C3F1 mice fed diets containing 25,000, or 50,000 ppm for 2 years. No nonneoplastic lesions were attributed to PETN, NF, administration. Synonyms for PETN: 2,2-bis((nitrooxy)methyl)-1,3-propanediol dinitrate (ester); 2,2-bisdihydroxy-methyl-1,3-propanediol tetranitrate; niperyt; nitropentaerythritol; pentaerythrityl tetranitrate; penthrit Trade Names for PETN, NF: Angitet; Cardiacap; Dilcoran-80; Dipentrate; Hasethrol; Lentrat; Metranil; Mycardol; Neo-Corovas; Nitropenta; Nitropenton; Pentafin; Pentanitrine; Pentitrate; Pentral 80; Pentrite; Pentritol; Pentryate; Peridex; Pergitral; Peritrate; Perityl; Prevangor; Quintrate; Subicard; Terpate; Vasodiatol

  9. catena-Poly[[[diaqua(nitrato-κ2O,O′cerium(III]-bis[μ-2-(4-hydroxyphenylacetato]-κ3O,O′:O;κ3O:O,O′] monohydrate

    Directory of Open Access Journals (Sweden)

    Hang-Ming Guo

    2010-12-01

    Full Text Available In the title compound, {[Ce(C8H7O32(NO3(H2O2]·H2O}n, the CeIII ion is coordinated by eight O atoms from four 2-(4-hydroxyphenylacetate (HPAA ligands, two O atoms from the chelating nitrate anion and two water molecules in a distorted bis-capped quadrangular prismatic geometry. The HPAA ligands coordinate in a bridging tridentate mode. In the crystal, intermolecular O—H...O hydrogen bonds form a three-dimensional network which consolidates the packing.

  10. CCDC 1050062: Experimental Crystal Structure Determination : catena-[bis(dimethylammonium) octakis(mu-hydroxo)-tris(mu-1,2,4,5-tetrakis[(4-carboxylato)phenoxymethyl]benzene)-hexaaqua-hexa-yttrium unknown solvate monohydrate

    KAUST Repository

    Luebke, Ryan

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. (Ethylenediamine-κ2N,Nbis[2-(pyridin-2-yl-κN-1,3-imidazol-1-ido-κN1]cobalt(III nitrate monohydrate

    Directory of Open Access Journals (Sweden)

    Xiu-Ling Feng

    2012-09-01

    Full Text Available In the title compound, [Co(C8H6N32(C2H8N2]NO3·H2O, the CoIII ion is coordinated by four N atoms from two 2-(pyridin-2-yl-1,3-imidazol-1-ide ligands and two N atoms of ethylenediamine in a distorted octahedral geometry. In the crystal, classical N—H...N(O and O—H...N(O hydrogen bonds connect all the isolated components together to yield a three-dimensional structure.

  12. Crystal structure of cis-bis[4-phenyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidenehydrazinecarbothioamidato-κ2N1,S]nickel(II monohydrate tetrahydrofuran disolvate

    Directory of Open Access Journals (Sweden)

    Adriano Bof de Oliveira

    2014-08-01

    Full Text Available The reaction of NiII acetate tetrahydrate with the ligand 4-phenyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidenehydrazinecarbothioamide in a 2:1 molar ratio yielded the title compound, [Ni(C16H16N3S2]·2C4H8O·H2O. The deprotonated ligands act as N,S-donors, forming five-membered metallacycles with the metal ion exhibiting a cis coordination mode unusual for thiosemicarbazone complexes. The NiII ion is four-coordinated in a tetrahedrally distorted square-planar geometry. Trans-arranged anagostic C—H...Ni interactions are observed. In the crystal, the complex molecules are linked by water molecules through N—H...O and O—H...S hydrogen-bonding interactions into centrosymmetric dimers stacked along the c axis, forming rings of graph-set R44(12. Classical O—H...O hydrogen bonds involving the water and tetrahydrofuran solvent molecules as well as weak C—H...π interactions are also present.

  13. Poly[[(μ-2,2′-bipyrimidine-κ4N1,N1′:N3,N3′(μ-sulfato-κ2O:O′zinc(II] monohydrate

    Directory of Open Access Journals (Sweden)

    Aaron Oxendine

    2010-02-01

    Full Text Available In the title compound, {[Zn(SO4(C8H6N4]·H2O}n, the ZnII atom is in a distorted octahedral environment. The ZnII atoms are bridged by both 2,2′-bipyrimidine and sulfate ligands, thus forming a three-dimensional polymeric metal–organic solid that contains uncoordinated water molecules in the interstitial space. O—H...O hydrogen bonding consolidates the crystal structure.

  14. Effects of Five Weeks of Resistance Training and Relatively-Dosed Creatine Monohydrate Supplementation on Body Composition and Muscle Strength, and Whole-Body Creatine Metabolism in Resistance-Trained Males

    Directory of Open Access Journals (Sweden)

    Thomas L. Andre

    2016-04-01

    Full Text Available Background: Creatine (Cr supplementation has been established as an ergogenic aid in most individuals during anaerobic exercise. However, discrepancies exist in the data when using absolute dosing.  Objective: The effects of five weeks of resistance training with relatively-dosed Cr followed by four weeks of resistance training after ceasing supplementation were determined. Methods: Resistance-trained men, 19 (CR = 9, PL = 10, ingested Cr or placebo for five weeks with resistance training. Participants ingested 0.3 g/kg lean body mass/day for one week, 0.075 g/kg lean body mass/day for four weeks, with a four-week wash out. Five muscle samples, six blood samples, and nine urine samples were collected. Separate two-way ANOVAs for each criterion variable were used employing an alpha level of ≤ 0.05. Results: A group x time interaction for increased total body mass for CR Day 1 and 64 (p = 0.03 and total lean mass for CR Day 1 and 64 (p = 0.01. Group x time interactions occurred for Cr supplementation increasing serum Cr at Day 4, 8, and 22 (p = 0.03, urinary Cr at Day 4 (p = 0.01, and total muscle Cr at Day 8 (p < 0.001, 22 (p = 0.003, and 36 (p < 0.001. No significant differences occurred for serum (p = 0.14 or urine (p = 0.15 creatinine. Conclusion: Elevated levels of urinary Cr demonstrate dosing could be reduced. Keywords: Urine, creatinine, resistance training, muscle strength, serum

  15. Crystal structures of fac-trichloridotris(trimethylphosphane-κPrhodium(III monohydrate and fac-trichloridotris(trimethylphosphane-κPrhodium(III methanol hemisolvate: rhodium structures that are isotypic with their iridium analogs

    Directory of Open Access Journals (Sweden)

    Joseph S. Merola

    2015-02-01

    Full Text Available The crystal structures of two solvates of fac-trichloridotris(trimethylphosphane-κPrhodium(III are reported, i.e. one with water in the crystal lattice, fac-[RhCl3(Me3P3]·H2O, and one with methanol in the crystal lattice, fac-[RhCl3(Me3P3]·0.5CH3OH. These rhodium compounds exhibit distorted octahedral coordination spheres at the metal and are isotypic with the analogous iridium compounds previously reported by us [Merola et al. (2013. Polyhedron, 54, 67–73]. Comparison is made between the rhodium and iridium compounds, highlighting their isostructural relationships.

  16. CCDC 763927: Experimental Crystal Structure Determination : catena-[tris(mu3-4-Carboxy-2-(pyridin-4-yl)imidazolide-5-carboxylato-N,N1,N3,O,O')-bis(dimethylformamide-O)-tri-zinc dimethylformamide solvate monohydrate

    KAUST Repository

    Jing, Xuemin

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. Crystal structures of fac-tri-chlorido-tris-(tri-methyl-phosphane-κP)rhodium(III) monohydrate and fac-tri-chlorido-tris-(tri-methyl-phosphane-κP)rhodium(III) methanol hemisolvate: rhodium structures that are isotypic with their iridium analogs.

    Science.gov (United States)

    Merola, Joseph S; Franks, Marion A

    2015-02-01

    The crystal structures of two solvates of fac-tri-chlorido-tris-(tri-methyl-phosphane-κP)rhodium(III) are reported, i.e. one with water in the crystal lattice, fac-[RhCl3(Me3P)3]·H2O, and one with methanol in the crystal lattice, fac-[RhCl3(Me3P)3]·0.5CH3OH. These rhodium compounds exhibit distorted octahedral coordination spheres at the metal and are isotypic with the analogous iridium compounds previously reported by us [Merola et al. (2013 ▶). Polyhedron, 54, 67-73]. Comparison is made between the rhodium and iridium compounds, highlighting their isostructural relationships.

  18. The Thermal Decomposition and Kinetic Analysis for Dehydration of Calcium Phthalate monohydrate%一水邻苯二甲酸钙的热分解及其脱水动力学分析

    Institute of Scientific and Technical Information of China (English)

    占丹; 肖作安

    2007-01-01

    采用TG-DTA分析研究了一水邻苯二甲酸钙热分解过程,对其中的脱水过程进行了动力学计算. 由Friedman和Ozawa-Flynn-Friedman法得到脱水过程的活化能和指前因子,用Archar方法计算拟合了几种机理函数,确定了脱水过程的优化动力学参数及最佳机理模型. 脱水过程的活化能Ea为141.1576 kJ/mol,反应的机理模型为Bna,即f(α) =(1-α)n*αn.

  19. Crystal structure, vibrational spectra, optical and DFT studies of bis (3-azaniumylpropyl) azanium pentachloroantimonate (III) chloride monohydrate (C6H20N3)SbCl5·Cl·H2O

    Science.gov (United States)

    Ahmed, Houssem Eddine; Kamoun, Slaheddine

    2017-09-01

    The crystal structure of (C6H20N3)SbCl5·Cl·H2O is built up of [NH3(CH2)3NH2(CH2)3NH3]3 + cations, [SbCl5]2 - anions, free Cl- anions and neutral water molecules connected together by Nsbnd H ⋯ Cl, Nsbnd H ⋯ O and Osbnd H ⋯ Cl hydrogen bonds. The optical band gap determined by diffuse reflection spectroscopy (DRS) is 3.78 eV for a direct allowed transition. Optimized molecular geometry, atomic Mulliken charges, harmonic vibrational frequencies, HOMO-LUMO and related molecular properties of the (C6H20N3)SbCl5·Cl·H2O compound were calculated by Density functional theory (DFT) using B3LYP method with GenECP sets. The calculated structural parameters (bond lengths and angles) are in good agreement with the experimental XRD data. The vibrational unscaled wavenumbers were calculated and scaled by a proper scaling factor of 0.984. Acceptable consistency was observed between calculated and experimental results. The assignments of wavenumbers were made on the basis of potential energy distribution (PED) using Vibrational Energy Distribution Analysis (VEDA) software. The HOMO-LUMO study was extended to calculate various molecular parameters like ionization potential, electron affinity, global hardness, electro-chemical potential, electronegativity and global electrophilicity of the given molecule.

  20. Redetermination of cis-bis(ethylenediamine-κ2N,N′bis(nitrito-κNcobalt(III (ethylenediamine-κ2N,N′tetrakis(nitrito-κNcobaltate(III monohydrate

    Directory of Open Access Journals (Sweden)

    Robert A. Burrow

    2013-01-01

    Full Text Available The structure of the title compound, [Co(NO22(NH2CH2CH2NH22][Co(NO24(NH2CH2CH2NH2]·H2O, was redetermined with a modern CCD-equipped diffractometer. In comparison with the original determination based on photographic data [Kushi et al. (1976. Inorg. Nucl. Chem. Lett. 12, 629–633], the current study allows the location of reliable postions for the H atoms and thus leads to better understanding of the interionic and intermolecular interactions. The crystal structure consists of an octahedrally coordinated cationic CoIII complex ion, an octahedrally coordinated anionic CoIII complex ion and a lattice water molecule. The complex cation, complex anion and lattice water molecule are connected by an intricate network of O—H...O and N—H...O hydrogen bonds, forming a three-dimensional structure.

  1. A novel three-dimensional coordination polymer constructed from pyrazine and copper(I): poly[[copper(I)-di-mu2-pyrazine-kappa4N:N'] 3,5-dicarboxybenzenesulfonate monohydrate].

    Science.gov (United States)

    Guo, Hong-Xu; Weng, Wen; Li, Xi-Zhong; Liang, Min; Zheng, Cai-Qing

    2008-09-01

    In the title metal-organic framework complex, {[Cu(C(4)H(4)N(2))(2)](C(8)H(5)O(7)S).H(2)O}(n) or {[Cu(I)(pyz)(2)](H(2)SIP).H(2)O}(n) (pyz is pyrazine and H(3)SIP is 5-sulfoisophthalic acid or 3,5-dicarboxybenzenesulfonic acid), the asymmetric unit is composed of one copper(I) center, one whole pyrazine ligand, two half pyrazine ligands lying about inversion centres, one H(2)SIP(-) anion and one lattice water molecule, wherein each Cu(I) atom is in a slightly distorted tetrahedral coordination environment completed by four pyrazine N atoms, with the Cu-N bond lengths in the range 2.017 (3)-2.061 (3) A. The structure features a three-dimensional diamondoid network with one-dimensional channels occupied by H(2)SIP(-) anions and lattice water molecules. Interestingly, the guest-water hydrogen-bonded network is also a diamondoid network, which interpenetrates the metal-pyrazine network.

  2. μ-Oxido-bis{[2,2-bis(3,5-dimethyl-1H-pyrazol-1-ylacetato-κ3N2,O,N2′]chloridooxidomolybdenum(V} monohydrate

    Directory of Open Access Journals (Sweden)

    Amalija Golobič

    2010-12-01

    Full Text Available In the binuclear title compound, [Mo2(C12H15N4O22Cl2O3]·H2O, the complex molecules have approximate C2 symmetry. Both MoV atoms have a distorted octahedral coordination environment with cis-positioned terminal chloride and oxide groups. The heteroscorpionate organic ligand binds to the MoV atom via an N2O donor set. The water molecule bridges two complex molecules, forming O—H...O and O—H...Cl hydrogen bonds to the acetate group and to the chloride ligands.

  3. Crystal structure of ethyl 3-amino-6-methyl-2-[(4-methyl-phen-yl)carbamo-yl]-4-[(E)-2-phenyl-ethen-yl]thieno[2,3-b]pyridine-5-carboxyl-ate monohydrate.

    Science.gov (United States)

    Mague, Joel T; Akkurt, Mehmet; Mohamed, Shaaban K; Bakhite, Etify A; Albayati, Mustafa R

    2016-03-01

    In the title mol-ecule, C27H25N3O3S·H2O, the dihedral angle between the planes of the thienyl ring and the pendant p-tolyl group is 39.25 (6)°, while that between the pyridine ring and the pendant phenyl ring is 44.37 (6)°. In addition, there is a slight twist in the bicyclic core, with a dihedral angle of 2.39 (4)° between the thienyl and pyridine rings. The conformation of the carbamoyl moiety is partially determined by an intra-molecular N-H⋯O hydrogen bond. In the crystal, complementary N-H⋯O hydrogen bonds form dimers which are then associated into chains parallel to the c axis through O-H⋯N hydrogen bonds involving the water mol-ecule of crystallization. Electron density associated with an additional solvent mol-ecule of partial occupancy and disordered about a twofold axis was removed with the SQUEEZE procedure in PLATON [Spek (2015 ▸). Acta Cryst. C71, 9-18]. The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s).

  4. Poly[[aqua(μ2-4,4′-bipyridine-κ2N:N′[μ3-3-bromo-2-(carboxylatomethylbenzoato-κ3O1:O1′:O2]cadmium] monohydrate

    Directory of Open Access Journals (Sweden)

    Yangmei Liu

    2012-08-01

    Full Text Available In the title compound, {[Cd(C9H5BrO4(C10H8N2(H2O]·H2O}n, the CdII atom has a distorted octahedral coordination geometry. Two N atoms from two 4,4′-bipyridine (bipy ligands occupy the axial positions, while the equatorial positions are furnished by three carboxylate O atoms from three 3-bromo-2-(carboxylatomethylbenzoate (bcb ligands and one O atom from a water molecule. The bipy and bcb ligands link the CdII atoms into a three-dimensional network. O—H...O hydrogen bonds and π–π interactions between the pyridine and benzene rings [centroid–centroid distance = 3.736 (4 Å] are present in the crystal.

  5. Aquachlorido{6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilodimethylidyne]diphenolato-κ2O1,N,N′,O1′}cobalt(III monohydrate

    Directory of Open Access Journals (Sweden)

    Jianxin Xing

    2009-04-01

    Full Text Available The title compound, [Co(C18H18N2O4Cl(H2O]·H2O, contains a distorted octahedral cobalt(III complex with a 6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilodimethylidyne]diphenolate ligand, a chloride and an aqua ligand, and also a disordered water solvent molecule (half-occupancy. The CoIII ion is coordinated in an N2O3Cl manner. Weak O—H...O hydrogen bonds may help to stabilize the crystal packing.

  6. Diaqua{6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilomethylidyne]diphenolato-κ2O,N,N′,O′}manganese(III perchlorate 18-crown-6 hemisolvate monohydrate

    Directory of Open Access Journals (Sweden)

    Ming-Ming Yu

    2009-02-01

    Full Text Available In the cation of the title compound, [Mn(C18H18N2O4(H2O2]ClO4·0.5C12H24O6·H2O, the MnIII ion is coordinated by two water O atoms, and two O atoms and two N atoms from the tetradentate 6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilomethylidyne]diphenolate ligand, completing a distorted octahedral geometry. One O atom of the 18-crown-6-ether is disordered over two positions with occupancies of 0.70 (2 and 0.30 (2.

  7. Bis[N-(2-aminoethylethane-1,2-diamine-κ3N,N′,N′′]copper(II tris[diamminetetrakis(thiocyanato-κNchromate(III] thiocyanate dimethyl sulfoxide tetradecasolvate monohydrate

    Directory of Open Access Journals (Sweden)

    Vitalina M. Nikitina

    2011-08-01

    Full Text Available The ionic title complex, [Cu(C4H13N32]2[Cr(NCS4(NH32]3(NCS·14C2H6OS·H2O, consists of complex [Cu(dien2]2+ cations [dien is N-(2-aminoethylethane-1,2-diamine], complex [Cr(NCS4(NH32]− anions, an NCS− counter-anion and uncoordinated dimethyl sulfoxide (DMSO and water solvent molecules. One of the Cr atoms lies on an inversion center, while the second Cr atom and the Cu atom lie in general positions. The thiocyanate counter-anion and water molecule are disordered over two positions close to an inversion center. There are several types of hydrogen-bond interactions present in the title compound, which connect the complex cations and anions into bulky [Cu2Cr3] polynuclear species. The four NH3 groups of the complex anions and six bridging DMSO O atoms link the three complex anions via hydrogen bonding into the anionic polynuclear species [Cr(NCS4(NH32]3·6DMSO. The last one is connected by four bridging DMSO O atoms with the two complex copper cations through N—H... O hydrogen bonds between the terminal NH3 groups of the anionic polynuclear species and the NH and NH2 groups of the dien ligand. One additional DMSO molecule is connected via hydrogen bonding to one of the terminal NH3 groups of the anionic polynuclear species. Another DMSO molecule is connected via hydrogen bonding to each Cu(dien2]2+ cation.

  8. (2,2'-Bipyridine-4,4'-dicarboxylic acid-κ2N,N')chlorido(2,2':6',2''-terpyridyl-κ3N,N',N'')ruthenium(II) perchlorate ethanol monosolvate monohydrate

    DEFF Research Database (Denmark)

    Nielsen, Anne; McKenzie, Christine Joy; Bond, Andrew David

    2012-01-01

    ,4 '-dicarboxylic acid ligands, with interplanar separations of 3.65 (1) and 3.72 (1) angstrom. Three O atoms of the perchlorate ion are each disordered equally over two positions. The hydroxy group of the ethanol molecule is also disordered over two sites with refined occupancies of 0.794 (9) and 0.206 (9)....

  9. Bis(3,5-di-tert-butyl-4H-1,2,4-triazol-4-amine-κN1(nitrato-κOsilver(I ethanol monosolvate monohydrate

    Directory of Open Access Journals (Sweden)

    Ya-Mei Liu

    2012-06-01

    Full Text Available The AgI atom in the title compound, [Ag(NO3(C10H20N42]·C2H5OH·H2O, is coordinated by the N atoms of two N-heterocycles [N—Ag—N = 151.5 (1°]; the approximately linear coordination geometry is distorted into a T-shaped geometry owing to a long Ag...Onitrate bond [2.717 (4 Å]. The N atoms of the N-heterocycles that are not involved in coordination point towards the lattice water molecule, which functions as a hydrogen-bond donor. The water molecule itself is a hydrogen-bond acceptor towards the ethanol solvent molecule. Hydrogen bonds of the type N–H...O give rise to a layer motif parallel to (001.

  10. CCDC 1029959: Experimental Crystal Structure Determination : catena-[tris(triethylammonium) (mu-hydroxo)-bis(mu-1,3,5-benzenetricarboxylato)-bis(mu-5-carboxybenzene-1,3-dicarboxylato)-tetra-cobalt monohydrate

    KAUST Repository

    Lu, Hai-Sheng

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. Generation of Absolute Controlled Crystal Chirality by the Removal of Crystal Water from Achiral Crystal of Nucleobase Cytosine

    OpenAIRE

    Kawasaki, Tsuneomi; Hakoda, Yuko; Mineki, Hiroko; Suzuki, Kenta; Soai, Kenso

    2010-01-01

    The enantioselective formation of chiral crystal of achiral nucleobase cytosine was achieved mediated by the crystal direction selective dehydration of crystal water in the achiral crystal of cytosine monohydrate (P21/c). Heat transfer from the enantiotopic face of the single crystal of cytosine monohydrate afforded the enantiomorphous crystal of anhydrous cytosine.

  12. Structural characterisation and dehydration behaviour of siramesine hydrochloride.

    Science.gov (United States)

    Zimmermann, Anne; Tian, Fang; de Diego, Heidi Lopez; Frydenvang, Karla; Rantanen, Jukka; Elema, Michiel Ringkjøbing; Hovgaard, Lars

    2009-10-01

    In this study the crystal structures of siramesine hydrochloride anhydrate alpha-form and siramesine hydrochloride monohydrate were determined, and this structural information was used to explain the physicochemical properties of the two solid forms. In the crystal structure of the monohydrate, each water molecule is hydrogen bonded to two chloride ions, and thus the water is relatively strongly bound in the crystal. No apparent channels for dehydration were observed in the monohydrate structure, which could allow transmission of structural information during dehydration. Instead destructive dehydration occurred, where the elimination of water from the monohydrate resulted in the formation of an oily phase, which subsequently recrystallised into one or more crystalline forms. Solubility and intrinsic dissolution rate of the anhydrate alpha-form and the monohydrate in aqueous media were investigated and both were found to be lower for the monohydrate compared to the anhydrate alpha-form. Finally, the interactions between water molecules and chloride ions in the monohydrate as well as changes in packing induced by water incorporation could be detected by spectroscopic techniques.

  13. Influence of crystal form of ipratropium bromide on micronisation and aerosolisation behaviour in dry powder inhaler formulations.

    Science.gov (United States)

    Shur, Jagdeep; Kubavat, Harshal A; Ruecroft, Graham; Hipkiss, David; Price, Robert

    2012-09-01

    This study aimed to investigate the relationship between the mechanical properties of anhydrous and monohydrate ipratropium bromide (IB) crystals, their processing behaviour upon air-jet micronisation and aerosolisation performance in dry powder inhaler (DPI) formulations. IB monohydrate and anhydrous crystals were produced from seed crystals and supercritical carbon dioxide crystallisation, respectively. Young's modulus of anhydrous and monohydrate IB crystals was determined using nanoindentation. For air-jet micronised crystals, the physicochemical and surface interfacial properties via the cohesive-adhesive balance (CAB) approach were investigated. These data were correlated to in-vitro aerosolisation performance of carrier-based DPI formulations containing either anhydrous or monohydrate IB. Particle size and Young's modulus of both crystals were similar and this was reflected in their similar processing upon micronisation. Particle size of micronised anhydrous and monohydrate crystals were similar. CAB measurements of the micronised particles of monohydrate or anhydrous forms of IB with respect to lactose were 0.70 (R² = 0.998) and 0.77 (R² = 0.999), respectively. These data suggested that both samples had similar adhesion to lactose, which correlated with their similar in-vitro aerosolisation performance in DPI formulations. Monohydrate and anhydrous crystals of IB exhibited similar mechanical properties and interfacial properties upon secondary processing. As a result, the performance of the DPI formulations were similar. © 2012 The Authors. JPP © 2012 Royal Pharmaceutical Society.

  14. Effects of excipients on hydrate formation in wet masses containing theophylline

    DEFF Research Database (Denmark)

    Airaksinen, Sari; Luukkonen, Pirjo; Jørgensen, Anna

    2003-01-01

    its dissolution rate. The aim of this study was to investigate whether excipients, such as alpha-lactose monohydrate or the highly water absorbing silicified microcrystalline cellulose (SMCC) can influence the hydrate formation of theophylline. In particular, the aim was to study if SMCC offers...... protection against the formation of theophylline monohydrate relative to alpha-lactose monohydrate in wet masses after an overnight equilibration and the stability of final granules during controlled storage. In addition, the aim was to study the use of spectroscopic methods to identify hydrate formation...... in the formulations containing excipients. Off-line evaluation of materials was performed using X-ray powder diffractometry, near infrared and Raman spectroscopy. alpha-Lactose monohydrate with minimal water absorbing potential was not able to prevent but enhanced hydrate formation of theophylline. Even though SMCC...

  15. Steroids/Nutritional Supplements/Antibiotics

    Science.gov (United States)

    ... with Duchenne patients show a slight increase in muscle strength with administration of low levels (5 g/day) of creatine monohydrate. These low levels may prevent the potential kidney damage that can occur with high doses ...

  16. Drug: D02417 [KEGG MEDICUS

    Lifescience Database Archive (English)

    Full Text Available D02417 Drug Flutropium bromide (JAN); Flutropium bromide monohydrate; Flubron (TN) ...ceptor [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133] Flutropium D02417 Flutropium bromide

  17. Drug: D03787 [KEGG MEDICUS

    Lifescience Database Archive (English)

    Full Text Available D03787 Drug Nepicastat hydrochloride (USAN); Nepicastat hydrochloride monohydrate C...mine beta-hydroxylase [HSA:1621] [KO:K00503] Nepicastat D03787 Nepicastat hydrochloride (USAN) CAS: 177645-0

  18. Modeling and measurements of solid-liquid and vapor-liquid equilibria of polyols and carbohydrates in aqueous solution

    DEFF Research Database (Denmark)

    Jonsdottir, Svava Osk; Cooke, S.A.; Macedo, E.A.

    2002-01-01

    The solubilities of five saccharides in water have been measured at various temperatures. This includes the monosaccharides xylose and galactose, and the disaccharides maltose monohydrate, cellobiose and trehalose dihydrate. A method that uses interaction energies and interaction parameters calcu...

  19. High-shear granulation as a manufacturing method for cocrystal granules

    DEFF Research Database (Denmark)

    Rehder, Sönke; Christensen, Niels Peter Aae; Rantanen, Jukka

    2013-01-01

    influenced by the excipients, since in presence of calcium hydrogenphosphate, the poorly water-soluble salt calcium tartrate monohydrate was formed at high relative humidity. Interestingly, compactability was increased by cocrystal formation compared to that of the reference granules (piracetam...

  20. New materials for fluorosulfonic acid electrolyte fuel cells. Interim report No. 3, Dec 75--Oct 76

    Energy Technology Data Exchange (ETDEWEB)

    Abens, S.G.; Baker, B.S.; George, M.; Januszkiewicz, S.

    1977-02-01

    Hydrogen-air fuel cells were evaluated with both TFMSA (Trifluoromethane sulfonic acid) monohydrate and dilute TFMSA. Tolerance against flooding was increased by use of thick supported catalyst electrodes with the monohydrate. Fuel cells with 63% TFMSA were operated at room temperature for over 1,000 hours with no significant decay. The evaluation of supported platinum and tungsten carbide anode catalysts with dilute TFMSA was initiated. Silicon carbide was investigated as a matrix material with TFMSA. (Author)

  1. [Thermostability testing of iron(II) sulphate for formulation of drug product].

    Science.gov (United States)

    Laczkovich, Orsolya; Révész, Piroska; Pallagi, Edina; Eros, István

    2003-01-01

    The aim of the experimental study was to determine which iron(II) sulphate form, the monohydrate or the heptahydrate, is more suitable for formulation of a retard dosage form with melt technology, and to control the suitable compound from a thermostability aspect according to the ICH (International Conference on Harmonization). Iron(II) sulphate is susceptible to oxidation and a rise in temperature increases the rate of this redox change. The presence of Fe3+ is definitely harmful in the case of enteral administration. First, the activation energy of the oxidation process was quantified for both iron(II) sulphate forms. It was found that the monohydrate is oxidized four times more slowly than the monohydrate form. It follows from this that the monohydrate well resists short-lived high temperature. The thermostability tests on the monohydrate showed that samples, stored at high temperature and high relative humidity for a long time, oxidized only slowly. On the basis of all these findings, the monohydrate form may be suggested for melt technology.

  2. Triaqua-1κO,2κ2O-bis(2,2′-bipyridine-1κ2N,N′;2κ2N,N′-chlorido-1κCl-μ-terephthalato-1:2κ2O1:O4-dicopper(II nitrate monohydrate

    Directory of Open Access Journals (Sweden)

    Yang Liu

    2012-06-01

    Full Text Available In the binuclear title compound, [Cu2(C8H4O4Cl(C10H8N22(H2O3]NO3·H2O, the two crystallographically independent CuII ions have similar coordination environments. One of the CuII ions has a square-pyramidal arrangement, which is defined by a water molecule occupying the apical position, with the equatorial ligators consisting of two N atoms from a 2,2′-bipyridine molecule, one carboxylate O atom from a terephthalate ligand and one O atom from a water molecule. The other CuII ion has a similar coordination environment, except that the apical position is occupied by a chloride ligand instead of a water molecule. An O—H...O and O—H...Cl hydrogen-bonded three-dimensional network is formed between the components.

  3. Bis(2,2'-bipyridine)[1,9-bis(diphenylphos-phanyl)-1,2,3,4,6,7,8,9-octahydropyrim-ido[1,2-a]pyrimidin-5-ium]ruthenium(II) hexa-fluorido-phosphate dibromide di-chloro-methane disolvate monohydrate.

    Science.gov (United States)

    Shang, Congcong; Vendier, Laure; Sutra, Pierre; Igau, Alain

    2013-11-06

    In the cation of the title complex, [Ru(C31H32N3P2)(C10H8N2)2](PF6)(Br)2·2CH2Cl2·H2O, the ruthenium ion is coordinated in a distorted octa-hedral geometry by two 2,2'-bi-pyridine (bpy) ligands and a chelating cationic N-di-phenyl-phosphino-1,3,4,6,7,8-hexa-hydro-2-pyrimido[1,2-a]pyrimidine [(PPh2)2-hpp] ligand. The tricationic charge of the complex is balanced by two bromide and one hexa-fluorido-phosphate counter-anions. The compound crystallized with two mol-ecules of di-chloro-methane (one of which is equally disordered about a Cl atom) and a water mol-ecule. In the crystal, one of the Br anions bridges two water mol-ecules via O-H⋯Br hydrogen bonds, forming a centrosymmetric diamond-shaped R (4) 2(8) motif. The cation and anions and the solvent mol-ecules are linked via C-H⋯F, C-H⋯Br, C-H⋯Cl and C-H⋯O hydrogen bonds, forming a three-dimensional network.

  4. (3aS,7aS-5-[(S-3,3,3-Trifluoro-2-methoxy-2-phenylpropanoyl]-2,3,4,5,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridin-3(2H-one monohydrate

    Directory of Open Access Journals (Sweden)

    Huichun Zhu

    2010-01-01

    Full Text Available rac-Benzyl 3-oxohexahydro-1H-pyrrolo[3,4-c]pyridine-5(6H-carboxylate was separated by chiral chromatography, and one of the enantiomers ([α]22D = +10° was hydrogenated in the presence of Pd/C in methanol, producing octahydro-3H-pyrrolo[3,4-c]pyridin-3-one. The latter was reacted with (2R-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride [(R-(−-Mosher acid chloride], giving rise to the title compound, C17H19F3N2O3·H2O. The present structure established the absolute configuration of the pyrrolopiperidine fragment based on the known configuration of the (R-Mosher acid chloride. The piperidine ring has a somewhat distorted chair conformation and is cis-fused with the five-membered envelope-shaped ring; the plane of the exocyclic amide bond is approximately orthogonal to the plane of the phenyl ring, making a dihedral angle of 82.31 (3°. The water molecule acts as an acceptor to the proton of the amino group in an N—H...O interaction, and as a double proton donor in O—H...O hydrogen bonds, generating infinite bands along the a axis.

  5. 肉鸡饲粮中添加-水肌酸对骨骼肌肌酸吸收和代谢的影响%Effects of Diets Supplemented with Creatine Monohydrate on Creatine Uptake and Metabolism in Skeletal Muscle of Broilers

    Institute of Scientific and Technical Information of China (English)

    夏伟光; 左建军; 冯定远

    2013-01-01

    本试验旨在研究肉鸡基础饲粮中添加一水肌酸(CMH)对骨骼肌肌酸的主动吸收和生化代谢的影响.选取42日龄的健康雄性岭南黄羽肉鸡900只,随机分成体重[(0.73±0.01) kg]接近的4个组(每个组5个重复,每个重复45只鸡):对照组饲喂未添加CMH的基础饲粮,试验组分别饲喂在基础饲粮中添加250、500和1 000 mg/kg CMH的试验饲粮,试验期21 d.结果表明:1)与对照组相比,添加500和1 000 mg/kg CMH显著上调了胸肌肌酸转运载体(CrT)的mRNA表达量(P<0.05),而添加250 mg/kg CMH并未达到显著水平(P>0.05);添加不同水平的CMH对腿肌CrT mRNA表达量没有显著影响(P>0.05).2)与对照组相比,添加250 mg/kg CMH显著降低了血清肌酸含量(P<0.05),添加500和1 000 mg/kg CMH则与之相反(P<0.05);添加不同水平的CMH对血清肌酐含量和肌酐/肌酸没有显著影响(P>0.05);添加不同水平的CMH均极显著提高胸肌肌酸含量(P<0.01),但对腿肌肌酸含量没有显著影响(P>0.05);随着CMH添加水平的增加,胸肌和腿肌的肌酐含量呈现剂量依赖性上升;添加不同水平的CMH均显著降低了胸肌肌酐/肌酸(P<0.05),但腿肌的肌酐/肌酸随着CMH添加水平的增加而提高.3)与对照组相比,添加不同水平的CMH对腿肌肌酸激酶活性没有显著影响(P>0.05);但可显著提高胸肌肌酸激酶活性(P<0.05).4)与对照组相比,添加不同水平的CMH对胸肌三磷酸腺苷(ATP)、二磷酸腺苷(ADP)、一磷酸腺苷(AMP)、总磷酸腺苷(TAN)含量和能荷值(EC)、ATP/ADP均没有显著影响(P>0.05),但显著或极显著降低了AMP/ATP(P<0.05或P<0.01);对腿肌ADP含量和EC、ATP/ADP、AMP/ATP的影响未达显著水平(P>0.05);添加250 mg/kg CMH显著提高腿肌ATP、AMP和TAN含量(P<0.05).由此可见,添加250、500和1 000 mg/kg CMH可不同程度地促进骨骼肌对肌酸的吸收,同时增加胸肌肌酸和磷酸肌酸的储备,较好地增强肌酸代谢池的能量缓冲作用,并以添加低水平(250 mg/kg) CMH的效果更为显著.%This study was conducted to evaluate the effects of creatine monhydrate (CMH) on creatine uptake and its biochemical metabolism in skeletal muscle of broilers. A total of nine hundred 42-day-old healthy Ling-nan yellow-feathered broilers [ initial body weight = (0. 73 ± 0. 01) kg; male ] were randomly allotted to four groups with five replicates per group. The control group were fed a basal diet without CMH, and the experimental groups were fed the basal diets supplemented with 250, 500 and 1 000 mg/kg CMH, respectively. The experiment lasted for 21 days. The results showed as follows; 1) the supplementation of 500 and 1 000 mg/kg CMH significantly up-regulated creatine transporter (CrT) mRNA expression in breast muscle compared with the control group (P 0. 05). Different CMH supplemental levels did not affect CrT mRNA expression in thigh muscle (P >0. 05). 2) Compared with the control group, feeding the diet with250 mg/kg CMH significantly decreased serum creatine content (P 0. 05) , but significantly increased creatine content in breast muscle (P 0.05). 4) Compared with the control group, the supplementation of CMH did not affect ATP, ADP, AMP and total adenine nucleotides (TAN) contents, energy charge (EC), and ATP/ADP in breast muscle (P >0.05). and the same results showed in these indexes of ADP content, EC, ATP/ADP and AMP/ATP in thigh muscle, too (P > 0. 05). However, 250, 500, and 1 000 mg/kg CMH supplemented in diets significantly decreased the AMP/ATP in breast muscle (P < 0.05 or P <0. 01), and 250 mg/kg CMH supplemental improved ATP, AMP and TAN content in thigh muscle (P < 0. 05). The results suggest that the supplementation of 250, 500 and 1 000 mg/kg CMH are be-nificial to improve creatine uptake in skeletal muscle, as well as the storage of creatine and phosphocreatine in breast muscle. Those indicate that some CHM added in diets for broilers can promote the energy buffering ability of creatine pool, especially the appropriate level of 250 mg/kg CMH.

  6. Crystal structure of a one-dimensional looped-chain silver(I) coordination polymer: catena-poly[[silver(I)-bis-{μ-4-[1-(5'-isopropyl-[1,1':3',1''-terphen-yl]-2'-yl)-1H-imidazol-2-yl]pyridine-κ(2) N:N'}] nitrate methanol monosolvate monohydrate].

    Science.gov (United States)

    Moon, Suk-Hee; Park, Ki-Min; Kang, Youngjin

    2016-07-01

    In the title compound, {[Ag(C29H25N3)2]NO3·CH3OH·H2O} n , the Ag(I) cation is four-coordinated by two pyridine N atoms and two imidazole N atoms from four individual 4-(1-(5'-isopropyl-[1,1':3',1''-terphen-yl]-2'-yl)-1H-imidazol-2-yl)pyridine (i-pro-pyim) ligands. This gives rise to a highly distorted tetra-hedral geometry with bond angles falling in the range 100.33 (19)-122.76 (19)°. Two crystallographically independent i-pro-pyim ligands (A and B) adopt very similar conformations to one another, such that the dihedral angles between the pyridyl and imidazolyl rings in the two ligands are 40.7 (3) and 42.2 (3)°, respectively. Each i-pro-pyim ligand binds two symmetry-related Ag(+) cations, leading to the formation of 14-membered cyclic dimers, in which the Ag(I) atoms are separated by 6.963 (2) Å for the Ag-A 2-Ag dimer and 7.020 (2) Å for Ag-B 2-Ag. These cyclic dimers are alternately connected to each other by sharing Ag(I) atoms, resulting in the formation of a looped-chain structure extending along the [100] direction. Moreover, adjacent looped chains are connected by inter-molecular π-π inter-actions [centroid-to-centroid distance = 3.689 (4) Å], giving rise to the formation of a two-dimensional supra-molecular network propagating parallel to (110). Several inter-molecular C-H⋯O and O-H⋯O hydrogen bonds further contribute to the stabilization of the crystal structure.

  7. Crystal structure of a one-dimensional looped-chain silver(I coordination polymer: catena-poly[[silver(I-bis{μ-4-[1-(5′-isopropyl-[1,1′:3′,1′′-terphenyl]-2′-yl-1H-imidazol-2-yl]pyridine-κ2N:N′}] nitrate methanol monosolvate monohydrate

    Directory of Open Access Journals (Sweden)

    Suk-Hee Moon

    2016-07-01

    Full Text Available In the title compound, {[Ag(C29H25N32]NO3·CH3OH·H2O}n, the AgI cation is four-coordinated by two pyridine N atoms and two imidazole N atoms from four individual 4-(1-(5′-isopropyl-[1,1′:3′,1′′-terphenyl]-2′-yl-1H-imidazol-2-ylpyridine (i-pro-pyim ligands. This gives rise to a highly distorted tetrahedral geometry with bond angles falling in the range 100.33 (19–122.76 (19°. Two crystallographically independent i-pro-pyim ligands (A and B adopt very similar conformations to one another, such that the dihedral angles between the pyridyl and imidazolyl rings in the two ligands are 40.7 (3 and 42.2 (3°, respectively. Each i-pro-pyim ligand binds two symmetry-related Ag+ cations, leading to the formation of 14-membered cyclic dimers, in which the AgI atoms are separated by 6.963 (2 Å for the Ag–A2–Ag dimer and 7.020 (2 Å for Ag–B2–Ag. These cyclic dimers are alternately connected to each other by sharing AgI atoms, resulting in the formation of a looped-chain structure extending along the [100] direction. Moreover, adjacent looped chains are connected by intermolecular π–π interactions [centroid-to-centroid distance = 3.689 (4 Å], giving rise to the formation of a two-dimensional supramolecular network propagating parallel to (110. Several intermolecular C—H...O and O—H...O hydrogen bonds further contribute to the stabilization of the crystal structure.

  8. 4-(4-Chloro­phen­yl)-6-hydr­oxy-5-(2-thienyl­carbonyl)-6-(trifluoro­meth­yl)-3,4,5,6-tetra­hydro­pyrimidin-2(1H)-one monohydrate

    Science.gov (United States)

    Mosslemin, Mohammad Hossein; Nateghi, Mohammad Reza; Sadoughi, Hesamaddin; Lamei, Asal

    2009-01-01

    The asymmetric unit of the title compound, C16H12ClF3N2O3S·H2O, contains two crystallographically independent organic mol­ecules and two water mol­ecules. The organic species are linked by an inter­molecular O—H⋯O hydrogen bond, while the water mol­ecules are connected to them through inter­molecular O—H⋯N hydrogen bonds. The thio­phene and phenyl rings are oriented at dihedral angles of 62.35 (4) in the first independent mol­ecule and 60.74 (5)° in the second, while the pyrimidine rings adopt twisted conformations in both molecules. Intra­molecular N—H⋯F inter­actions result in the formation of two five-membered rings having envelope conformations. In the crystal structure, further inter­molecular O—H⋯O and N—H⋯O hydrogen bonds link the mol­ecules into chains. PMID:21583192

  9. Bis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ4N(μ-l-malato-κ4O1,O2:O4,O4′dinickel(II bis(perchlorate monohydrate

    Directory of Open Access Journals (Sweden)

    Guang-Chuan Ou

    2009-07-01

    Full Text Available In the crystal structure of the title dinuclear compound, [Ni2(C4H4O5(C16H36N42](ClO42·H2O, the bridging dicarboxylate dianion O,O′-chelates to two Ni atoms, both of which are also chelated by the N-macrocylic ligand. The Ni atoms exhibit a distorted octahedral coordination. N—H...O and O—H...O hydrogen bonds link the cations and the uncoordinated water molecules into a layer structure; the perchlorate anions occupy the space between adjacent layers, and are only weakly linked to the layers. One of the perchlorate anions is disordered over two sets of sites in a 3:2 ratio.

  10. Ethyl 1′′-benzyl-2′′-oxo-2′,3′,5′,6′,7′,7a'-hexahydro-1′H-dispiro[indeno[1,2-b]quinoxaline-11,2′-pyrrolizine-3′,3′′-indoline]-1′-carboxylate monohydrate

    Directory of Open Access Journals (Sweden)

    Piskala Subburaman Kannan

    2013-06-01

    Full Text Available In the title compound, C38H32N4O3·H2O, the quinoxaline–indene and pyrrolizine systems are essentially planar, with maximum deviations from their mean planes of 0.162 and 0.563 Å, respectively. The pyrrolizine ring forms dihedral angles of 88.53 (5 and 89.95 (8° with the quinoxaline–indene system and the indoline ring, respectively. The central pyrrolidine ring has an envelope conformation with the C atom bearing the quinoxaline-indene system as the flap. The pyrrolidine ring of the indole system adopts an envelope conformation with the C atom bonded to the pyrrolizine ring N atom as the flap. The five-membered ring attached to the central pyrolidine ring adopts a twisted conformation. In the crystal, O—H...N and O—H...O hydrogen bonds between water molecules and pyrrolizine N and carbonyl O atoms together with C—H...O interactions result in chains along [100].

  11. Effects of Creatine Monohydrate on Meat Quality, Phosphagen Metabolism, Myofiber Types and Protein Solubility in Longissimus Muscle of Duroc×Zhongbai ( DZ) Crossed Pigs%一水肌酸对杜浙猪肉质性状、肌肉磷酸原代谢、纤维类型特征及蛋白质溶解度的影响

    Institute of Scientific and Technical Information of China (English)

    门小明; 邓波; 陶新; 齐珂珂; 徐子伟

    2015-01-01

    本文旨在研究饲粮添加一水肌酸( CMH)对杜浙猪肉质性状、肌肉磷酸原代谢、纤维类型特征及蛋白质溶解性的影响. 试验选取体重70 kg左右杜浙猪30头,随机分为2组,每组5个重复,每个重复3 头猪. 对照组饲喂基础饲粮,试验组饲喂基础饲粮+0. 5%CMH,试验期30 d. 结果显示:与对照组相比,饲粮添加CMH对杜浙猪生长性能无显著影响(P>0.05),使背最长肌宰后24 h pH和剪切力显著增加( P0.05) , the pH at 24 h postmortem and shear force of longissimus muscle were significant?ly increased ( P<0.05) , the drip loss and milling loss of longissimus muscle were significantly decreased ( P<0.05) , the creatine ( Cr) and phosphocreatine ( PCr) content, creatine kinase ( CK) activity, total protein and myofibrilla protein solubilities of longissimus muscle were significantly increased ( P<0.05) , the myosin heavy chain ( MyHC) Ⅱa mRNA ratio of longissimus muscle was significantly decreased ( P<0.05) . In conclusion, dietary CMH can regulate meat quality, and it has significant effect on phosphagen metabolism capacity, pro?tein solubility and water hold capacity of longissimus muscle.

  12. Tetrakis[μ-2-(4-hydroxyphenylacetato]-κ3O,O′:O;κ3O:O,O′-bis{aqua(4,4′-bipyridine-κNbis[2-(4-hydroxyphenylacetato-κ2O,O]neodymium(III} monohydrate

    Directory of Open Access Journals (Sweden)

    Jia-Lu Liu

    2010-11-01

    Full Text Available The title complex, [Nd2(C8H7O36(C10H8N22(H2O2]·H2O, contains two Nd atoms, six 4-hydroxyphenylacetate (hpaa anions, two 4,4′-bipyridine molecules (bipy and two water molecules; an additional water molecule of solvation is also present in the crystal structure. Each of the NdIII ions is nine-coordinated by seven O atoms from four hpaa ligands, an N atom from a bipy ligand and an O atom from a water molecule in a distorted tricapped trigonal-prismatic geometry. The hpaa ligands are coordinated to the NdIII ions in the bridging and bridging tridentate modes. Extensive O—H...O, O—H...N and C—H...O hydrogen bonding stabilizes the crystal structure.

  13. [μ-2-(4-Hydroxyphenylacetato]-κ3O:O,O′;κ3O,O′:O′-bis{aqua(4,4′-bipyridine-κNbis[2-(4-hydroxyphenylacetato-κ2O,O′]holmium(III} monohydrate

    Directory of Open Access Journals (Sweden)

    Jia-Lu Liu

    2011-02-01

    Full Text Available In the title dinuclear complex, [Ho2(C8H7O36(C10H8N22(H2O2]·H2O, each of the two independent HoIII ions is coordinated by eight O atoms from four 4-hydroxyphenylacetate (HPAA ligands and a water molecule, and one N atom from a 4,4′-bipyridine (bipy ligand in a distorted tricapped trigonal–prismatic geometry. The HPAA ligands are coordinated in bis-chelate, bridging and bridging tridentate modes. In the crystal, O—H...O and O—H...N hydrogen bonds link the molecules into a three-dimensional network.

  14. catena-Poly[[{diaqua[2-(4-hydroxyphenylacetato-κ2O,O′]cerium(III}-bis[μ-2-(4-hydroxyphenylacetato]-κ3O,O′:O;κ3O:O,O′] 4,4′-bipyridine disolvate monohydrate

    Directory of Open Access Journals (Sweden)

    Jia-Lu Liu

    2010-12-01

    Full Text Available In the polymeric title complex, {[Ce(C8H7O33(H2O2]·2C10H8N2·H2O}n, the CeIII ion is coordinated by ten O atoms from four 2-(4-hydroxyphenylacetate (HPAA ligands and two water molecules. One HPAA ligand coordinates just to one CeIII ion, whereas the remaining two bridge two CeIII ions. The 4,4′-bipyridine molecule and one water molecule are not coordinated to Ce. In the crystal, O—H...O and O—H...N hydrogen bonds link molecules into a three-dimensional network.

  15. Bis[μ-2-(4-hydroxyphenylacetato]-κ3O,O′:O;κ3O:O,O′-bis{aqua(4,4′-bipyridine-κNbis[2-(4-hydroxyphenylacetato-κ2O,O′]thulium(III} monohydrate

    Directory of Open Access Journals (Sweden)

    Jia-Lu Liu

    2010-11-01

    Full Text Available In the title dinuclear complex, [Tm2(C8H7O36(C10H8N22(H2O2]·H2O, the TmIII atoms are coordinated by eight O atoms from four 2-(4-hydroxyphenylacetate (HPAA ligands and a water molecule, and one N atom from a 4,4′-bipyridine ligand in a distorted tricapped trigonal–prismatic geometry. While four of the HPAA ligands coordinate to just one Tm atom, the remaining two HPAA ligands bridge the two Tm atoms. In the crystal, O—H...O and O—H...N hydrogen bonds link the molecules into a three-dimensional network.

  16. Bis[μ-2-(4-hydroxyphenylacetato]-κ3O,O′:O;κ3O:O,O′-bis{aqua(4,4′-bipyridine-κNbis[2-(4-hydroxyphenylacetato-κ2O,O′]ytterbium(III} monohydrate

    Directory of Open Access Journals (Sweden)

    Jia-Lu Liu

    2010-11-01

    Full Text Available In the title dinuclear complex, [Yb2(C8H7O36(C10H8N22(H2O2]·H2O, the YbIII atoms are coordinated by eight O atoms from four 2-(4-hydroxyphenylacetate (HPAA ligands and a water molecule, and one N atom from a 4,4′-bipyridine (bipy ligand in a distorted tricapped trigonal–prismatic geometry. Whereas four HPAA ligands coordinate to just two YbIII atoms, the remaining two ligands bridge the two YbIII atoms. In the crystal structure, O—H...O and O—H...N hydrogen bonds link the molecules into a three-dimensional network.

  17. Bis[μ-2-(4-hydroxyphenylacetato]-κ3O,O′:O;κ3O:O,O′-bis{aqua(4,4′-bipyridine-κNbis[2-(4-hydroxyphenylacetato-κ2O,O′]dysprosium(III} monohydrate

    Directory of Open Access Journals (Sweden)

    Jia-Lu Liu

    2010-12-01

    Full Text Available In the title dinuclear complex, [Dy2(C8H7O36(C10H8N22(H2O2]·H2O, the DyIII atoms are coordinated by eight O atoms from four 2-(4-hydroxyphenylacetate (HPAA ligands and a water molecule, and one N atom from a 4,4′-bipyridine (bipy ligand in a distorted tricapped trigonal prismatic geometry. Whereas four HPAA ligands coordinate to just two DyIII atoms, the remaining two ligands bridge the two DyIII atoms. In the crystal, O—H...O and O—H...N hydrogen bonds link the molecules into a three-dimensional network.

  18. CCDC 866709: Experimental Crystal Structure Determination : catena-(dodecakis(mu~6~-5'-(1H-tetrazol-5-yl)-1,1':3',1''-terphenyl-4,4''-dicarboxylato)-tetrakis(mu~3~-oxo)-hexatriaconta-aqua-tetracosa-copper nitrate monohydrate)

    KAUST Repository

    Eubank, J.F.

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. Crystal structure of ethyl 3-amino-6-methyl-2-[(4-methyl­phen­yl)carbamo­yl]-4-[(E)-2-phenyl­ethen­yl]thieno[2,3-b]pyridine-5-carboxyl­ate monohydrate

    Science.gov (United States)

    Mague, Joel T.; Akkurt, Mehmet; Mohamed, Shaaban K.; Bakhite, Etify A.; Albayati, Mustafa R.

    2016-01-01

    In the title mol­ecule, C27H25N3O3S·H2O, the dihedral angle between the planes of the thienyl ring and the pendant p-tolyl group is 39.25 (6)°, while that between the pyridine ring and the pendant phenyl ring is 44.37 (6)°. In addition, there is a slight twist in the bicyclic core, with a dihedral angle of 2.39 (4)° between the thienyl and pyridine rings. The conformation of the carbamoyl moiety is partially determined by an intra­molecular N—H⋯O hydrogen bond. In the crystal, complementary N—H⋯O hydrogen bonds form dimers which are then associated into chains parallel to the c axis through O—H⋯N hydrogen bonds involving the water mol­ecule of crystallization. Electron density associated with an additional solvent mol­ecule of partial occupancy and disordered about a twofold axis was removed with the SQUEEZE procedure in PLATON [Spek (2015 ▸). Acta Cryst. C71, 9–18]. The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s). PMID:27006791

  20. CCDC 877424: Experimental Crystal Structure Determination : catena-(Diaqua-(5,10,15,20-tetrakis(N-methylpyridinium-4-yl)porphyrinato)-manganese tetrakis(mu~5~-biphenyl-3,4',5-tricarboxylato)-tetrakis(mu~2~-chloro)-tetrakis(methanol)-hexa-manganese chloride methanol solvate monohydrate)

    KAUST Repository

    Zhang, Zhenjie

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.