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Sample records for title compound c12h10n4s

  1. (μ-trans-1,2-Di-4-pyridylethylene-κ2N:N′bis[bis(N,N-diisopropyldithiocarbamato-κ2S,S′zinc(II

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    Hadi D. Arman

    2009-11-01

    Full Text Available The dinuclear title compound, [Zn2(C7H14NS24(C12H10N2], is centrosymmetric about the central C=C bond. The five-coordinate Zn atom is bonded to two asymmetrically chelating dithiocarbamate ligands and a pyridine N atom to define an NS4 coordination geometry tending towards a square pyramid, with the N atom in the apical site. In the crystal structure, C—H...S contacts lead to supramolecular chains.

  2. Solvothermal synthesis and characterisation of new one-dimensional indium and gallium sulphides: [C1N4H26]0.5[InS2] and [C1N4H26]0.5[GaS2

    International Nuclear Information System (INIS)

    Vaqueiro, Paz

    2006-01-01

    Two new main group metal sulphides, [C 1 N 4 H 26 ] 0.5 [InS 2 ] (1) and [C 1 N 4 H 26 ] 0.5 [GaS 2 ] (2) have been prepared solvothermally in the presence of 1,4-bis(3-aminopropyl)piperazine and their crystal structures determined by single-crystal X-ray diffraction. Both compounds are isostructural and crystallise in the monoclinic space group P2 1 /n (Z=4), with a=6.5628(5), b=11.2008(9), c=12.6611(9) A and β=94.410(4) o (wR=0.035) for compound (1) and a=6.1094(5), b=11.2469(9), c=12.7064(10) A and β=94.313(4) o (wR=0.021) for compound (2). The structure of [C 1 N 4 H 26 ] 0.5 [MS 2 ] (M=In,Ga) consists of one-dimensional [MS 2 ] - chains which run parallel to the crystallographic a axis and are separated by diprotonated amine molecules. These materials represent the first example of solvothermally prepared one-dimensional gallium and indium sulphides. -- Graphical abstract: [C 1 N 4 H 26 ] 0.5 [InS 2 ] and [C 1 N 4 H 26 ] 0.5 [GaS 2 ], prepared under solvothermal conditions, consist of one-dimensional [MS 2 ] - chains separated by diprotonated 1,4-bis(3-aminopropyl)piperazine molecules

  3. The Co-III-C bond in (1-thia-4,7-diazacyclodecyl-kappa N-3(4),N-7,C-10)(1,4,7-triazacyclononane-kappa N-3(1),N-4,N-7)-cobalt(III) dithionate hydrate

    DEFF Research Database (Denmark)

    Harris, Pernille; Kofod, P.; Song, Y.S.

    2003-01-01

    In the title compound, [Co(C6H15N3)(C7H15N2S)]S2O6.H2O, the Co-C bond distance is 1.9930 (13) Angstrom, which is shorter than for related compounds with the linear 1,6-diamino-3-thiahexan-4-ide anion in place of the macrocyclic 1-thia-4,7-diazacyclodecan-8-ide anion. The coordinated carbanion pro...... produces an elongation of 0.102 (7) Angstrom of the Co-N bond to the 1,4,7-triazacyclononane N atom in the trans position. This relatively small trans influence is presumably a result of the triamine ligand forming strong bonds to the Co-III atom....

  4. [μ2-trans-1,2-Bis(pyridin-4-ylethene-κ2N:N′]bis{[1,2-bis(pyridin-4-ylethene-κN]bis[N-(2-hydroxyethyl-N-isopropyldithiocarbamato-κ2S,S′]cadmium} acetonitrile tetrasolvate: crystal structure and Hirshfeld surface analysis

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    Mukesh M. Jotani

    2016-08-01

    Full Text Available The asymmetric unit of the title compound, [Cd2(C12H10N23(C6H12NOS24]·4C2H3N, comprises a CdII atom, two dithiocarbamate (dtc anions, one and a half trans-1,2-dipyridin-4-ylethylene (bpe molecules and two acetonitrile solvent molecules. The full binuclear complex is generated by the application of a centre of inversion. The dtc ligands are chelating, one bpe molecule coordinates in a monodentate mode while the other is bidentate bridging. The resulting cis-N2S4 coordination geometry is based on an octahedron. Supramolecular layers, sustained by hydroxy-O—H...O(hydroxy and hydroxy-O—H...N(bpe hydrogen bonding, interpenetrate to form a three-dimensional architecture; voids in this arrangement are occupied by the acetonitrile solvent molecules. Additional intermolecular interactions falling within the specified framework have been analysed by Hirshfeld surface analysis, including π–π interactions.

  5. tert-Butyl 3-(8-bromo-4H,10H-1,2-oxazolo[4,3-c][1]benzoxepin-10-yl-2-methyl-1H-indole-1-carboxylate

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    Ankur Trigunait

    2010-08-01

    Full Text Available In the title compound, C25H23BrN2O4, the seven-membered ring adopts a twisted-boat conformation. The indole ring system is planar within 0.021 (2 Å and the ester group [–C(=O—O—C–] is almost coplanar with it [dihedral angle = 3.0 (2°]. The conformation of the ester group is influenced by intramolecular C—H...O interactions. In the crystal structure, molecules are linked into chains along the b axis by C—H...N hydrogen bonds.

  6. Triosmium cluster compounds containing isocyanide and hydride ligands. Crystal and molecular structure of (μ-H)(μ-eta1-C==N(H)(t-C4H9))Os3(CO)10

    International Nuclear Information System (INIS)

    Adams, R.D.; Golembeski, N.M.

    1979-01-01

    The crystal and molecular structure of the compound (μ-H)(μ-eta 1 -C==N(H)(t-C 4 H 9 ))Os 3 (CO) 10 has been determined by X-ray crystallographic methods. The compound crystallizes in the centrosymmetric monoclinic space group P2 1 /n[C/sub 2h/ 5 ]:a = 13.651 (4) A, b = 9.156 (4) A, c = 18.275 (5) A, β = 111.42 (2) 0 , V = 2126.3 (25) A 3 , Z = 4, rho/sub calcd/ = 2.92 g cm -3 . A uniform triangular cluster of three osmium atoms contains ten linear carbonyl groups and a μ-eta 1 -C==N(H)(t-C 4 H 9 ) iminyl ligand. The carbon atom of the iminyl ligand symmetrically bridges one osmium-osmium bond, as is shown by the internuclear separations Os(2)-C(11) = 2.066 (8) A and Os(3)-C(11) = 2.043 (8) A. The iminyl bond, C(11)-N, is double with the C-N distance being 1.298 (10) A

  7. Crystal structure and thermochemical properties of n-decylammonium ethyl sulfate (C10H21NH3SO4C2H5)(s)

    International Nuclear Information System (INIS)

    Zhang, Li-Jun; Di, You-Ying; Dou, Jian-Min

    2013-01-01

    Graphical abstract: Crystal structure of n-decylammonium ethyl sulfate was determined by X-ray crystallography. Lattice potential energy and molar volume of the solid compound and its anion were respectively obtained. Molar enthalpies of dissolution of the compound at different concentrations were measured by an isoperibol solution–reaction calorimeter. According to the Pitzer’s electrolyte solution theory, molar enthalpy of dissolution of the compound at infinite dilution and Pitzer parameters were obtained. The values of apparent relative molar enthalpies of the title compound and relative partial molar enthalpies of the solute and the solvent at different concentrations were derived. Finally, enthalpies of hydration of the compound and its anion were calculated. Highlights: ► Crystal structure of n-decylammonium ethyl sulfate was determined. ► Lattice potential energy was calculated. ► Molar enthalpy of dissolution at infinite dilution was determined. ► Enthalpies of hydration of the compound and its anion were derived. - Abstract: Crystal structure of n-decylammonium ethyl sulfate was determined by X-ray crystallography. Lattice potential energy and molar volume of the solid compound and its anion were respectively obtained. Ionic radius of the anion was calculated from the corresponding effective volume of the anion. Molar enthalpies of dissolution of the compound at different concentrations m /(mol · kg –1 ) were measured by an isoperibol solution–reaction calorimeter at T = 298.15 K. According to the Pitzer’s electrolyte solution theory, molar enthalpy of dissolution of the compound at infinite dilution (Δ sol H m ∞ ) was determined to be (21.284 ± 0.042) kJ·mol –1 , and enthalpy of hydration of the anion SO 4 C 2 H 5 − was calculated to be ΔH – = −340.68 kJ·mol –1 . The values of apparent relative molar enthalpies ( Φ L) of the title compound and relative partial molar enthalpies (L 2 ¯ and L 1 ¯ ) of the solute and

  8. Low-temperature heat capacities and thermodynamic properties of ethylenediammonium tetrachlorozincate chloride (C2H10N2)2(ZnCl4)Cl2

    International Nuclear Information System (INIS)

    He, Dong-Hua; Di, You-Ying; Wang, Bin; Dan, Wen-Yan; Tan, Zhi-Cheng

    2010-01-01

    The ethylenediammonium tetrachlorozincate chloride (C 2 H 10 N 2 ) 2 (ZnCl 4 )Cl 2 was synthesized. Chemical analysis, elemental analysis, and X-ray crystallography were applied to characterize the composition and crystal structure of the complex. Low-temperature heat capacities of the compound were measured by a precision automatic adiabatic calorimeter over the temperature range from T = 77-377 K. A polynomial equation of heat capacities as a function of the reduced temperature was fitted by a least square method. Based on the polynomial equation, the smoothed heat capacities and thermodynamic functions of the title compound relative to the standard reference temperature 298.15 K were calculated at intervals of 5 K. A thermochemical cycle was designed and the enthalpy change of the solid phase reaction of ethylenediamine dihydrochloride with zinc chloride was determined to be Δ r H m o =-(17.9±0.6)kJmol -1 by an isoperibol solution-reaction calorimeter. Finally, the standard molar enthalpy of formation of the title compound was derived to be Δ f H m o [(C 2 H 10 N 2 ) 2 (ZnCl 4 )Cl 2 ,s]=-(1514.4±2.7)kJmol -1 in accordance with Hess law.

  9. (2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylato-κ2O4,O5(4-oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato-κ2O4,O5bis(1,10-phenanthroline-κ2N,N′yttrium(III dihydrate

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    Zilu Chen

    2008-09-01

    Full Text Available In the title compound, [Y(C5H2N2O4(C5H3N2O4(C12H8N22]·2H2O, the YIII ion lies on a twofold rotation axis and exhibits a distorted square-antiprismatic coordination geometry. It is chelated by two 1,10-phenanthroline ligands, a 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monoanion and a 4-oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylate dianion. The H atom involved in an N—H...N hydrogen bond between the 1,2-dihydropyrimidine units has half occupancy and is disordered around a twofold rotation axis.

  10. Crystal strucutre of rac-methyl (11aR*,12S*,13R*,15aS*,15bS*-11-oxo-11,11a,12,13-tetrahydro-9H,15bH-13,15a-epoxyisoindolo[1,2-c]pyrrolo[1,2-a][1,4]benzodiazepine-12-carboxylate

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    Vladimir P. Zaytsev

    2014-12-01

    Full Text Available The title compound, C21H18N2O4, obtained as a racemate, contains a novel heterocyclic system, viz. isoindolo[1,2-c]pyrrolo[1,2-a][1,4]benzodiazepine. The central diazepane ring has a distorted boat conformation with two phenylene-fused and one methine C atom deviating by 0.931 (1, 0.887 (1 and 0.561 (1 Å, respectively, from the mean plane of the rest of the ring. The γ-lactone ring has an envelope conformation, with the C atom opposite to amide bond deviating by 0.355 (1 Å from its plane. In the crystal, molecules form centrosymmetric dimers through pairs of C—H...O hydrogen bonds.

  11. (2S,7S-10-Ethyl-1,8,10,12-tetraazatetracyclo[8.3.1.18,12.02,7]pentadecan-10-ium iodide

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    Augusto Rivera

    2012-10-01

    Full Text Available The title chiral quaternary ammonium salt, C13H25N4+·I−, was synthesized through the Menschutkin reaction between the cage aminal (2S,7S-1,8,10,12-tetraazatetracyclo[8.3.1.18,12.02,7]pentadecane and ethyl iodide. The quaternization occurred regioselectively on the nitrogen with major sp3 character. The crystal structure consists of anions and cations separated by normal distances. Ions are not linked through C—H...I hydrogen bonds.

  12. NCI calculations for understanding a physical phase transition in (C6H14N2)[Mn(H2O)6](SeO4)2

    Science.gov (United States)

    Naïli, Houcine; François, Michel; Norquist, Alexander J.; Rekik, Walid

    2017-12-01

    An organically templated manganese selenate, (C6H14N2)[Mn(H2O)6](SeO4)2, has been synthesized by slow evaporation and crystallographically characterized. The title compound crystallizes at room temperature in the monoclinic centrosymmetric space group P21/n, with the following unit cell parameters: a = 7.2373(4) Å; b = 12.5600(7) Å; c = 10.1945(7) Å; β = 91.155(4)°, V = 926.50(10) Å3and Z = 2. Its crystal structure is built of manganese(II) cations coordinated by six water molecules in octahedral geometry, disordered dabcodiium cations and selenate anions, resulting in an extensive hydrogen-bonding network. Differential scanning calorimetry (DSC) measurement indicated that the precursor undergoes a reversible phase transition at about 216 and 218 K during the cooling and heating processes respectively. Below this temperature the title compound is noncentrosymmetric with space group P21 and lattice parameters a = 7.2033(8) Å; b = 12.4981(13) Å; c = 10.0888(11) Å; β = 91.281(2)°, V = 908.04(17) Å3 and Z = 2. The disorder-order transformation of the C atoms of (C6H14N2)2+ cation may drive the structural phase transition. The low temperature phase obtained by breaking symmetry presents a fully ordered structure. The noncovalent interaction (NCI) method was used not only to locate, quantify, and visualize intermolecular interactions in the high and low temperature phases but also to confirm the phase transition detected by DSC measurement. The thermal decomposition of this new compound proceeds through four stages giving rise to the manganese oxide as final product at 850 °C.

  13. (S-2-(4-Chlorobenzoyl-1,2,3,4-tetrahydrobenzo[e]pyrazino[1,2-a][1,4]diazepine-6,12(11H,12aH-dione—Synthesis and Crystallographic Studies

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    Adam Mieczkowski

    2017-10-01

    Full Text Available (S-2-(4-Chlorobenzoyl-1,2,3,4-tetrahydrobenzo[e]pyrazino[1,2-a][1,4]diazepine-6,12(11H,12aH-dione was obtained in a three-step, one-pot synthesis, starting from optically pure (S-2-piperazine carboxylic acid dihydrochloride. Selective acylation of the β-nitrogen atom followed by condensation with isatoic anhydride and cyclization with HATU/DIPEA to a seven-member benzodiazepine ring, led to the tricyclic benzodiazepine derivative. Crystallographic studies and initial biological screening were performed for the title compound.

  14. (1S,3S,4S-tert-Butyl N-[1-benzyl-3-hydroxy-5-phenyl-4-(picolinamidopentyl]carbamate

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    Jian-Feng Zheng

    2008-07-01

    Full Text Available The title compound, C29H35N3O4, was obtained by the reaction of (2S,4S,5S-tert-butyl N-(4-amino-1-benzyl-3-hydroxy-5-phenylpentylcarbamate and picolinic acid using oxalyl chloride as a chlorinating reagent to activate the carboxyl group. In the crystal structure there are two molecules in the asymmetric unit, which are aligned edge-to-face. In one molecule, the pyridyl ring forms a dihedral angle of 22.0 (1° with the phenyl ring of the terminal benzyl group and 14.3 (1° with the other phenyl ring; in the other molecule, the corresponding angles are 12.1 (1 and 10.6 (1°, respectively. The packing is stabilized by intermolecular hydrogen bonds and C—H...π interactions.

  15. Hydrothermal synthesis and crystal structure of the Ni2(C4H4N2)(V4O12)(H2O)2 and Ni3(C4H4N2)3(V8O23) inorganic-organic hybrid compounds. Thermal, spectroscopic and magnetic studies of the hydrated phase

    International Nuclear Information System (INIS)

    Larrea, Edurne S.; Mesa, Jose L.; Pizarro, Jose L.; Arriortua, Maria I.; Rojo, Teofilo

    2007-01-01

    Ni 2 (C 4 H 4 N 2 )(V 4 O 12 )(H 2 O) 2 , 1, and Ni 3 (C 4 H 4 N 2 ) 3 (V 8 O 23 ), 2, have been synthesized using mild hydrothermal conditions at 170 deg. C under autogenous pressure. Both phases crystallize in the P-1 triclinic space group, with the unit-cell parameters, a=7.437(7), b=7.571(3), c=7.564(4) A, α=65.64(4), β=76.09(4), γ=86.25(3) o for 1 and a=8.566(2), b=9.117(2), c=12.619(3) A, α=71.05(2), β=83.48(4), γ=61.32(3) o for 2, being Z=2 for both compounds. The crystal structure of the three-dimensional 1 is constructed from layers linked between them through the pyrazine molecules. The sheets are formed by edge-shared [Ni 2 O 6 (H 2 O) 2 N 2 ] nickel(II) dimers octahedra and rings composed by four [V 4 O 12 ] vanadium(V) tetrahedra linked through vertices. The crystal structure of 2 is formed from vertex shared [VO 4 ] tetrahedra that give rise to twelve member rings. [NiO 4 (C 4 H 4 N 2 ) 2 ] ∞ chains, resulting from [NiO 4 N 2 ] octahedra and pyrazine molecules, give rise to a 3D skeleton when connecting to [VO 4 ] tetrahedra. Diffuse reflectance measurements of 1 indicate a slightly distorted octahedral geometry with values of Dq=880, B=980 and C=2700 cm -1 . Magnetic measurements of 1, carried out in the 5.0-300 K range, indicate the existence of antiferromagnetic couplings with a Neel temperature near to 38 K. - Graphical abstract: Crystal structure of a sheet of Ni 2 (C 4 H 4 N 2 )(V 4 O 12 )(H 2 O) 2

  16. Crystal structure of (1S,2R,6R,7R,8S,12S-4,10,17-triphenyl-15-thia-4,10-diazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-13,16-diene-3,5,9,11-tetrone p-xylene hemisolvate

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    Wayland E. Noland

    2014-12-01

    Full Text Available The title tetrone compound, C32H22N2O4S· 0.5C8H10, is the major product (50% yield of an attempted Diels–Alder reaction of 2-(α-styrylthiophene with N-phenylmaleimide (2 equivalents in toluene. Recrystallization of the resulting powder from p-xylene gave the title hemisolvate; the p-xylene molecule is located about an inversion center. In the crystal, the primary tetrone contacts are between a carbonyl O atom and the four flagpole H atoms of the bicyclo[2.2.2]octene core, forming chains along [001].

  17. Ethyl 2-(3,4-dimethyl-5,5-dioxo-1H,4H-benzo[e]pyrazolo[4,3-c][1,2]thiazin-1-ylacetate

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    Sana Aslam

    2012-10-01

    Full Text Available In the title molecule, C15H17N3O4S, the heterocyclic thiazine ring adopts a twist-boat conformation, which differs from that in related compounds, with adjacent S and C atoms displaced by 0.981 (4 and 0.413 (5 Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean plane of the benzene ring makes a dihedral angle of 23.43 (14° with the mean plane of the pyrazole ring. In the crystal, molecules are connected by weak C—H...O hydrogen bonds to form a three-dimensional network. The H atoms of the methyl group attached to the pyrazole ring were refined over six sites with equal occupancies.

  18. Dipropyl 3,6-diphenyl-1,2-dihydro-1,2,4,5-tetrazine-1,2-dicarboxylate.

    Science.gov (United States)

    Rao, Guo-Wu; Hu, Wei-Xiao

    2003-05-01

    The title compound, C(22)H(24)N(4)O(4), was prepared from propyl chloroformate and 3,6-diphenyl-1,2-dihydro-s-tetrazine. This reaction yields the title compound rather than dipropyl 3,6-diphenyl-1,4-dihydro-s-tetrazine-1,4-dicarboxylate. The 2,3-diazabutadiene group in the central six-membered ring is not planar; the C=N double-bond length is 1.285 (2) A, and the average N-N single-bond length is 1.401 (3) A, indicating a lack of conjugation. The ring has a twist conformation, in which adjacent N atoms lie +/- 0.3268 (17) A from the plane of the ring. The molecule has twofold crystallographic symmetry.

  19. Methyl (9aR*,10S*,11R*,13aS*,13bS*-9-oxo-6,7,9,9a,10,11-hexahydro-5H,13bH-11,13a-epoxypyrrolo[2′,1′:3,4][1,4]diazepino[2,1-a]isoindole-10-carboxylate

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    Flavien A. A. Toze

    2011-11-01

    Full Text Available The title compound, C17H18N2O4, is the methyl ester of the adduct of intramolecular Diels–Alder reaction between maleic anhydride and 1-(2-furyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine. The molecule comprises a fused pentacyclic system containing four five-membered rings (viz. pyrrole, 2-pyrrolidinone, tetrahydrofuran and dihydrofuran and one seven-membered ring (1,4-diazepane. The pyrrole ring is approximately planar (r.m.s. deviation = 0.003 Å while the 2-pyrrolidinone, tetrahydrofuran and dihydrofuran five-membered rings have the usual envelope conformations. The central seven-membered diazepane ring adopts a boat conformation. In the crystal, molecules are bound by weak intermolecular C—H...O hydrogen-bonding interactions into zigzag chains propagating in [010]. In the crystal packing, the chains are stacked along the a axis.

  20. meso-4,4′-Difluoro-2,2′-{[(3aR,7aS-2,3,3a,4,5,6,7,7a-octahydro-1H-1,3-benzimidazole-1,3-diyl]bis(methylene}diphenol

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    Augusto Rivera

    2013-02-01

    Full Text Available In the crystal structure of the title compound, C21H24F2N2O2, there are two intramolecular O—H...N hydrogen bonds involving the N atoms of the imidazolidine ring and the hydroxy groups. The crystal studied was a meso compound obtained by the reaction of the aminal (2S,7R,11S,16R-1,8,10,17-tetraazapentacyclo[8.8.1.18,17.02,7.011,16]cosane with 4-fluorophenol. The imidazolidine ring has a twisted conformation with a CH—CH—N—CH2 torsion angle of 44.99 (14° and, surprisingly, the lone pairs of the N atoms are disposed in a syn isomerism, making the title compound an exception to the typical `rabbit-ear effect' in 1,2-diamines. In the crystal, molecules are linked via C—H...F hydrogen bonds, forming chains along the c-axis direction. These chains are linked via another C—H...F hydrogen bond, forming a three-dimensional network.

  1. 1-Methyl-4-phenyl-1H-pyrazolo[3,4-d]pyrimidine

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    Mohamed El Hafi

    2017-09-01

    Full Text Available In the crystal, molecules of the title compound, C12H10N4, stack in a head-to-tail manner along the b direction through π–π stacking interactions between both portions of the pyrazolopyrimidine ring system.

  2. Triosmium cluster compounds containing isocyanide and hydride ligands. Crystal and molecular structures of (μ-H)(H)Os3(CO)10(CN-t-C4H9) and (μ-H)2Os3(CO)9(CN-t-C4H9)

    International Nuclear Information System (INIS)

    Adams, R.D.; Golembski, N.M.

    1979-01-01

    The structures of the compounds (μ-H)(H)Os 3 (CO) 10 (CN-t-C 4 H 9 ) and (μ-H) 2 Os 3 (CO) 9 (CN-t-C 4 H 9 ) have been revealed by x-ray crystallographic techniques. For (μ-H)(H)Os 3 (CO) 10 (CN-t-C 4 H 9 ): a = 9.064 (3), b = 12.225 (3), c = 20.364 (4) A; β = 98.73 (3) 0 ; space group P2 1 /c[C/sub 2h/ 5 ], No. 14; Z = 4; d/sub calcd/ = 2.79 g cm -3 . This compound contains a triangular cluster of three osmium atoms; Os(1)--Os(2) = 2.930 (1) A, Os(1)--Os(3) = 2.876 (1) A, and Os(2)--Os(3) = 3.000 (1) A. There are ten linear terminal carbonyl groups and one linear terminal isocyanide ligand which occupies an axial coordination site. The hydrogen atoms were not observed crystallographically, but their positions are strongly inferred from considerations of molecular geometry. For (μ-H) 2 Os 3 (CO) 9 (CN-t-C 4 H 9 ): a = 15.220 (8), b = 12.093 (6), c = 23.454 (5) A; space group Pbcn [D/sub 2h/ 14 ], No. 60; Z = 8; d/sub calcd/ = 2.79 g cm -3 . The compound is analogous to the parent carbonyl (μ-H) 2 Os 3 (CO) 10 and has two normal and one short osmium--osmium bonds: Os(1)--Os(2) = 2.827 (1) A, Os(1)--Os(3) = 2.828 (1) A, Os(2)--Os(3) = 2.691 (1) A. The isocyanide ligand resides in an equatorial coordination site on osmium Os(2). The hydrogen atoms were not observed but are believed to occupy bridging positions as in the parent carbonyl complex. 2 figures, 7 tables

  3. 3-Ethyl-4-[(E-(4-fluorobenzylideneamino]-1H-1,2,4-triazole-5(4H-thione

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    Alphonsus D'souza

    2012-05-01

    Full Text Available In the title compound, C11H11FN4S, the dihedral angle between the 1,2,4-triazole ring and the benzene ring is 25.04 (12° and an intramoleuclar C—H...S interaction leads to an S(6 ring. In the crystal, inversion dimers linked by pairs of N—H...S hydrogen bonds generate R22(8 loops.

  4. 4-Aminobenzoic acid–1,2-bis(4-pyridylethane (2/1

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    Fwu Ming Shen

    2010-07-01

    Full Text Available In the title compound, C12H12N2·2C7H7NO2, the 4-aminobenzoic acid molecules are linked by O—H...N hydrogen bonds to 1,2-bis(4-pyridylethane, forming linear hydrogen bonded chains parallel to [2overline{1}1]. The structure exhibits a hydrogen-bonding network involving COOH...N(pyridyl and amine and carboxylic N—H... O interactions. In addition, π–π stacking interactions [centroid–centroid distance = 3.8622 (14 Å] are also present.

  5. Decacarbonyl[μ4-(ethane-1,2-diyldinitrilotetrakis(methanethiolato]bis(triphenylphosphanetetrairon(2 Fe—Fe

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    Wei-Ming Gao

    2012-02-01

    Full Text Available In the title compound, [Fe4(C6H12N2S4(C18H15P2(CO10], the unit cell contains one molecule, which exhibits a crystallographically imposed center of symmetry. The independent Fe2S2 fragment [Fe—Fe = 2.527 (1 Å] is in a butterfly conformation, and each Fe atom displays a pseudo-square-pyramidal coordination geometry. The phosphane group occupies an apical position [Fe—P = 2.2670 (14 Å]. In the crystal, weak intermolecular C—H...O hydrogen bonds link the molecules into chains along [110].

  6. Crystal structure, quantum mechanical investigation, IR and NMR spectroscopy of two new organic perchlorates: (C6H18N3)·(ClO4)3H2O (I) and (C9H11N2)·ClO4(II)

    Science.gov (United States)

    Bayar, I.; Khedhiri, L.; Soudani, S.; Lefebvre, F.; Ferretti, V.; Ben Nasr, C.

    2018-06-01

    The reaction of perchloric acid with 1-(2-aminoethyl)piperazine or 5,6-dimethyl-benzimidazole results in the formation of 1-(2-amonioethyl)piperazine-1,4-dium triperchlorate hydrate (C6H18N3)·(ClO4)3·H2O (I) or 5,6-dimethyl-benzylimidazolium perchlorate (C9H11N2)·ClO4(II). Both compounds were fully structurally characterized including single crystal X-ray diffraction analysis. Compound (I) crystallizes in the centrosymmetric triclinic space group P 1 bar with the lattice parameters a = 7.455 (2), b = 10.462 (2), c = 10.824 (2) Å, α = 80.832 (2), β = 88.243 (2), γ = 88.160 (2) °, Z = 2 and V = 832.77 (3) Å3. Compound (II) has been found to belong to the P21/c space group of the monoclinic system, with a = 7.590 (3), b = 9.266 (3), c = 16.503 (6) Å, β = 107.38 (2) °, V = 1107.69 (7) Å3 and Z = 4. The structures of (I) and (II) consist of slightly distorted [ClO4]- tetrahedra anions and 1-(2-amonioethyl)piperazine-1,4-dium trication (I) or 5,6-dimethyl-benzylimidazolium cations (II) and additionally a lattice water in (I). The crystal structures of (I) and (II) exhibit complex three-dimensional networks of H-bonds connecting all their components. In the atomic arrangement of (I), the ClO4- anions form corrugated chains, while in (II) the atomic arrangement exhibits wide pseudo-hexagonal channels of ClO4 tetrahedra including the organic entities. The lattice water serves as a link between pairs of cations and pairs of anions via several Osbnd H⋯O and N-H⋯O interactions in compound (I). The vibrational absorption bands were identified by infrared spectroscopy. These compounds were also investigated by solid-state 13C, 35Cl and 15N NMR spectroscopy. DFT calculations allowed the attribution of the IR and NMR bands. Intermolecular interactions were investigated by Hirshfeld surfaces. Electronic properties such as HOMO and LUMO energies were derived.

  7. 10-Benzyl-10H-phenothiazine 9-oxide

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    Zhouqing Xu

    2009-08-01

    Full Text Available In the title compound, C19H15NOS, the butterfly angle between the mean planes defined by the S, N and phenyl C atoms of the two wings of the phenothiazine unit is 23.4 (1°. In the crystal, a supramolecular two-dimensional arrangement arises from weak intermolecular C—H...O interactions.

  8. Modelling of phase equilibria in CH4C2H6–C3H8–nC4H10–NaCl–H2O systems

    International Nuclear Information System (INIS)

    Li, Jun; Zhang, Zhigang; Luo, Xiaorong; Li, Xiaochun

    2015-01-01

    Highlights: • A new model was established for the phase equilibria of C1–C2–C3–nC4–brine systems. • The model can reproduce of hydrocarbon–brine equilibria to high T&P and salinity. • The model can well predict H 2 O solubility in light hydrocarbon rich phases. - Abstract: A thermodynamic model is presented for the mutual solubility of CH 4C 2 H 6 –C 3 H 8 –nC 4 H 10 –brine systems up to high temperature, pressure and salinity. The Peng–Robinson model is used for non-aqueous phase fugacity calculations, and the Pitzer model is used for aqueous phase activity calculations. The model can accurately reproduce the experimental solubilities of CH 4 , C 2 H 6 , C 3 H 8 and nC 4 H 10 in water or NaCl solutions and H 2 O solubility in the non-aqueous phase. The experimental data of mutual solubility for the CH 4 –brine subsystem are sufficient for temperatures exceeding 250 °C, pressures exceeding 1000 bar and NaCl molalities greater than 6 molal. Compared to the CH 4 –brine system, the mutual solubility data of C 2 H 6 –brine, C 3 H 8 –brine and nC 4 H 10 –brine are not sufficient. Based on the comparison with the experimental data of H 2 O solubility in C 2 H 6 -, C 3 H 8 - or nC 4 H 10 -rich phases, the model has an excellent capability for the prediction of H 2 O solubility in hydrocarbon-rich phases, as these experimental data were not used in the modelling. Predictions of hydrocarbon solubility (at temperatures up to 200 °C, pressures up to 1000 bar and NaCl molalities greater than 6 molal) were made for the C 2 H 6 –brine, C 3 H 8 –brine and nC 4 H 10 –brine systems. The predictions suggest that increasing pressure generally increases the hydrocarbon solubility in water or brine, especially in the lower-pressure region. Increasing temperature usually decreases the hydrocarbon solubility at lower temperatures but increases the hydrocarbon solubility at higher temperatures. Increasing water salinity dramatically decreases

  9. Bis(1,10-phenanthroline-κ2N,N′(sulfato-Ocopper(II ethane-1,2-diol monosolvate

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    Kai-Long Zhong

    2011-09-01

    Full Text Available In the title compound, [Cu(SO4(C12H8N22]·C2H6O2, the CuII ion is five-coordinated in a distorted square-pyramidal manner by four N atoms from two chelating 1,10-phenanthroline (phen ligands and one O atom from a monodentate sulfate anion. The four N atoms comprise a square and the one O atom the apex of a square pyramid. The two chelating N2C2 groups are oriented at 71.1 (2°. In the crystal, the components are connected by intermolecular O—H...O hydrogen bonding. The presence of pseudosymmetry in the structure suggests the higher symmetry space group C2/c, but attempts to refine the structure in this space group resulted in an unsatisfactory model.

  10. 4-(2,4-Dichlorophenyl-2-(1H-indol-3-yl-6-methoxypyridine-3,5-dicarbonitrile

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    M. N. Ponnuswamy

    2008-10-01

    Full Text Available In the title compound, C22H12Cl2N4O, the indole ring system and the benzene ring form dihedral angles of 21.18 (7° and 68.43 (8°, respectively, with the pyridine ring. The methoxy group is coplanar with the pyridine ring. In the crystal structure N—H...N intermolecular hydrogen bonds link the molecules into C(10 chains running along [011]. Intramolecular C—H...N hydrogen bonds are also observed.

  11. Hydrothermal synthesis, structural elucidation, spectroscopic studies, thermal behavior and luminescence properties of a new 3-d compound: FeAlF2(C10H8N2)(HPO4)2(H2O)

    Science.gov (United States)

    Bouzidia, Nabaa; Salah, Najet; Hamdi, Besma; Ben Salah, Abdelhamid

    2017-04-01

    The study of metal phosphate has been a proactive field of research thanks to its applied and scientific importance, especially in terms of the development of optical devices such as solid state lasers as well as optical fibers. The present paper seeks to investigate the synthesis, crystal structure, elemental analysis and properties of FeAlF2(C10H8N2)(HPO4)2(H2O) compound investigated by spectroscopic studies (FT-IR and FT-Raman), thermal behavior and luminescence. The Hirshfeld surface analysis and 2-D fingerprint plot have been performed to explore the behavior of these weak interactions and crystal cohesion. This investigation shows that the molecules are connected by hydrogen bonds of the type Osbnd H⋯O and Osbnd H⋯F. In addition, the 2,2'‒bipyridine ligand plays a significant role in the construction of 3-D supramolecular framework via π‒π stacking. FT‒IR and FT‒Raman spectra were used so as to ease the responsibilities of the vibration modes of the title compound. The thermal analysis (TGA) study shows a mass loss evolution as a temperature function. Finally, the optical properties were evaluated by photoluminescence spectroscopy.

  12. Structure determination of two structural analogs, named 3-[1-(2-fluoro-4-biphenyl)ethyl]-6-(4-fluorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (C23H16F2N4S) and 3-[1-(2-fluoro-4-biphenyl)ethyl]-6-(4-chlorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (C23H16ClFN4S) by synchrotron X-ray powder diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Gündoğdu, Gülsüm; Aytaç, Sevim Peri; Müller, Melanie; Tozkoparan, Birsen; Kaynak, Filiz Betül

    2017-12-01

    Two novel compounds, 3-[1-(2-fluoro-4-biphenyl)ethyl]-6-(4-fluorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (C23H16F2N4S) (1) and 3-[1-(2-fluoro-4-biphenyl)ethyl]-6-(4-chlorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (C23H16ClFN4S) (2), have been designed and synthesized as cytotoxic agents. The compounds were characterized by infrared, proton nuclear magnetic resonance, mass spectral data, elemental analysis and X-ray powder diffraction. The present study comprises spectral data and crystal structures of these novel compounds determined from synchrotron X-ray powder diffraction data. The structure solutions were obtained by simulated annealing. The final structures were achieved by Rietveld refinement using soft restraints for all bond lengths, bond angles, and planar groups. Both compounds crystallize in space groupS0885715617001105_inline1' mime-subtype='gif' type='simple'/>$P\\bar 1$,Z= 2, with the unit-cell parametersa= 6.37433(9),b= 11.3641(2),c= 14.09115(19) Å,α= 80.1740(8)°,β= 85.1164(8)°,γ= 80.9831(10)°,V= 991.55(3) Å3of compound (1) anda= 6.53736(6),b= 11.55725(15),c= 14.01373(13) Å,α= 80.3323(7)°,β= 84.8939(6)°,γ= 79.3954(8)°,V= 1024.08(2) Å3of compound (2). Structural analyses reveal that the title compounds are isostructural.

  13. (Bipyridine-κ2N,N′chlorido[N-(2-hydroxyethyl-N-isopropyldithiocarbamato-κ2S,S′]zinc(II

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    Fatin Allia Mohamad

    2012-07-01

    Full Text Available The ZnII atom in the title compound, [Zn(C6H12NOS2Cl(C10H8N2], is coordinated by a chelating N-2-hydroxyethyl-N-isopropyldithiocarbamate ligand, a 2,2′-bipyridine ligand and a Cl atom. The resulting ClN2S2 donor set defines a distorted square-pyramidal coordination geometry. Helical supramolecular chains sustained by O—H...S hydrogen bonds and propagating along the b axis feature in the crystal packing. A three-dimensional architecture is stabilized by C—H...O, C—H...S and C—H...Cl interactions.

  14. Crystal structure of an unknown solvate of bis(tetra-n-butylammonium [N,N′-(4-trifluoromethyl-1,2-phenylenebis(oxamato-κ4O,N,N′,O′]nickelate(II

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    François Eya'ane Meva

    2015-06-01

    Full Text Available In the title compound, [N(C4H94]2[Ni(C11H3F3N2O6] or [N(n-Bu4]2[Ni(topbo] [n-Bu = n-butyl and topbo = 4-trifluoromethyl-1,2-phenylenebis(oxamate], the Ni2+ cation is coordinated by two deprotonated amido N atoms and two carboxylate O atoms, setting up a slightly distorted square-planar coordination environment. The [Ni(topbo]2− anion lies on a twofold rotation axis. Due to an incompatibility with the point-group symmetry of the complete molecule, orientational disorder of the CF3 group is observed. The tetrahedral ammonium cations and the anion are linked by weak intermolecular C—H...O and C—H...F hydrogen-bonding interactions into a three-dimensional network. A region of electron density was treated with the SQUEEZE procedure in PLATON [Spek (2015. Acta Cryst. C71, 9–18] following unsuccessful attempts to model it as plausible solvent molecule(s. The given chemical formula and other crystal data do not take into account the unknown solvent molecule.

  15. cis-Bis[N′-(4-bromobenzoyl-N,N-dimethylthioureato-κ2O,S]copper(II

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    Gün Binzet

    2011-05-01

    Full Text Available The asymmetric unit of the title compound, [Cu(C10H10BrN2OS2], contains two independent complex molecules with almost identical conformations. Two S and two O atoms form the coordination environment of the Cu atom, resulting in a slightly distorted square-planar coordination. The S atoms are in a cis configuration. The crystal structure is stabilized by weak intermolecular C—H...Br hydrogen-bonding interactions.

  16. 2,2′-(Diselane-1,2-diyldinicotinamide N,N′-dimethylformamide disolvate

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    Aixia Feng

    2010-05-01

    Full Text Available The asymmetric unit of the title compound, C12H10N4O2Se2·2C3H7NO, contains two solvent molecules and two half molecules of the dinicotinamide, each of which sits on a center of symmetry passing through the middle of the Se—Se bond. In each molecule, the two pyridyl groups and diseleno group are approximately coplanar (r.m.s. deviations from planarity for all non-H atoms = 0.011 and 0.008 Å in the two molecules. Intermolecular N—H...O hydrogen bonds stablilize the crystal packing.

  17. catena-Poly[[[bis[aquanickel(II]bis(μ-pyridine-2,6-dicarboxylato N-oxide]-μ-1,2-di-4-pyridylethane] tetrahydrate

    Directory of Open Access Journals (Sweden)

    Ming-Hua Yang

    2008-11-01

    Full Text Available In the title compound, {[Ni2(C7H3NO52(C12H12N2(H2O2]·4H2O}n, two NiII ions, two tridentate pyridine-2,6-dicarboxylate N-oxide ligands and two coordinated water molecules form centrosymmetric dinuclear units, which are further bridged by centrosymmetric 1,2-di-4-pyridylethane ligands into polymeric chains along [210]. Each NiII ion has a distorted square-pyramidal environment, with the basal plane formed by three O [Ni—O = 1.9290 (16–1.9588 (10 Å] and one N [Ni—N = 1.9828 (18 Å] atoms and the apical position occupied by the water molecule [Ni—O = 2.2643 (11 Å]. The water molecules are involved in the formation of O—H...O hydrogen bonds.

  18. 9-Furfurylidene-2,3-dimethyl-6,7,8,9-tetrahydro-4H-thieno[2′,3′:4,5]pyrimidino[1,2-a]pyridin-4-one

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    Khusnutdin M. Shakhidoyatov

    2010-03-01

    Full Text Available The title compound, C17H16N2O2S, was obtained by condensation of 2,3-dimethylthieno[2′,3′:4,5]pyrimidino[1,2-a]pyridin-4-one with furfural in the presence of sodium hydroxide. One of the methylene groups of the tetrahydropyrido ring is disordered over two positions in a 0.87 (1:0.13 (1 ratio. The thieno[2,3-d]pyrimidin-4-one unit and the furan ring are both planar (r.m.s. deviation = 0.535 Å, and coplanar with each other, forming a dihedral angle of 5.4 (1°. Four weak intermolecular hydrogen bonds (C—H...O and C—H...N are observed in the structure, which join molecules into a network parallel to (101.

  19. 4-Bromo-N-(di-n-propyl-carbamothioyl)-benzamide.

    Science.gov (United States)

    Binzet, Gün; Flörke, Ulrich; Külcü, Nevzat; Arslan, Hakan

    2009-02-04

    The synthesis of the title compound, C(14)H(19)BrN(2)OS, involves the reaction of 4-bromo-benzoyl chloride with potassium thio-cyanate in acetone followed by condensation of the resulting 4-bromo-benzoyl isothio-cyanate with di-n-propyl-amine. Typical thio-urea carbonyl and thio-carbonyl double bonds, as well as shortened C-N bonds, are observed in the title compound. The short C-N bond lengths in the centre of the mol-ecule reveal the effects of resonance in this part of the mol-ecule. The asymmetric unit of the title compound contains two crystallographically independent mol-ecules, A and B. There is very little difference between the bond lengths and angles of these mol-ecules. In mol-ecule B, one di-n-propyl group is twisted in a -anti-periplanar conformation with C-C-C-H = -179.1 (3)° and the other adopts a -synclinal conformation with C-C-C-H = -56.7 (4)°; in mol-ecule A the two di-n-propyl groups are twisted in + and -anti-periplanar conformations, with C-C-C-H = -179.9 (3) and 178.2 (3)°, respectively. In the crystal, the mol-ecules are linked into dimeric pairs via pairs of N-H⋯S hydrogen bonds.

  20. N-(5-Benzylsulfanyl-1,3,4-thiadiazol-2-yl-2-(piperidin-1-ylacetamide

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    D. S. Ismailova

    2014-03-01

    Full Text Available The title compound, C16H20N4OS2, was synthesized by the reaction of 2-benzylsulfanyl-5-chloroacetamido-1,3,4-thiadiazole and piperidine in a 1:2 ratio. The planes of the acetamide and 1,3,4-thiadiazole units are twisted by 10.8 (4°. The thiadiazole S atom and the acetamide O atom are syn-oriented due to a hypervalent S...O interaction of 2.628 (4 Å. In the crystal, molecules form centrosymmetric dimers via N—H...N hydrogen bonds. These dimers are further connected by C—H...O interactions into (100 layers.

  1. Keggin type polyoxometalate H4[αSiW12O40].nH2O as intercalant for hydrotalcite

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    Neza Rahayu Palapa

    2017-06-01

    Full Text Available The synthesis of hydrotalcite and polyoxometalate H4[αSiW12O40].nH2O with the ratio (2:1, (1:1, (1:2 and (1:3 has been done. The product of intercalation was characterized using FT-IR spectrophotometer, XRD, and TG-DTA. Polyoxometalate H4[αSiW12O40].nH2O intercalated layered double hydroxide was optimised to use as adsorbent Congo red dye. Characterization using FT-IR was not showing the optimal insertion process. The result using XRD characterization was showed successful of polyoxometalate H4[αSiW12O40].nH2O inserted layered double hydroxide with a ratio (1:1 which the basal spacing was expanded from 7,8 Ȧ to 9,81 Ȧ. Furthermore, the thermal analysis was performed using TG-DTA. The result show that the decomposition of polyoxometalate H4[αSiW12O40].nH2O intercalated  hydrotalcite with ratio (1:1 was occured at 80oC to 400oC with a loss of OH in the layer at 150oC to 220oC, and then the decomposition of the compound polyoxometalate H4[αSiW12O40].nH2O at 350oC to 420oC. Keywords: Hydrotalcite, Layered Double Hydroxide, Polyoxometalate, Intercalation

  2. meso-4,4′-Dimethoxy-2,2′-{[(3aR,7aS-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-1,3-diyl]bis(methylene}diphenol

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    Augusto Rivera

    2013-07-01

    Full Text Available The title compound, C23H30N2O4, a di-Mannich base derived from 4-methoxyphenol and cis-1,2-diaminecyclohexane, has a perhydrobenzimidazolidine nucleus, in which the cyclohexane ring adopts a chair conformation and the heterocyclic ring has a half-chair conformation with a C—N—C—C torsion angles of −48.14 (15 and −14.57 (16°. The mean plane of the heterocycle makes dihedral angles of 86.29 (6 and 78.92 (6° with the pendant benzene rings. The molecular structure of the title compound shows the presence of two interactions between the N atoms of the imidazolidine ring and the hydroxyl groups through intramolecular O—H...N hydrogen bonds with graph-set motif S(6. The unobserved lone pairs of the N atoms are presumed to be disposed in a syn conformation, being only the second example of an exception to the typical `rabbit-ears' effect in 1,2-diamines.

  3. catena-Poly[[[diaquabis(selenocyanato-κNiron(II]-μ-1,2-bis(pyridin-4-ylethane-κ2N:N′] 1,2-bis(pyridin-4-ylethane disolvate dihydrate

    Directory of Open Access Journals (Sweden)

    Susanne Wöhlert

    2013-06-01

    Full Text Available The title compound, {[Fe(NCSe2(C12H12N2(H2O2]·2C12H12N2·2H2O}n, was obtained by the reaction of iron(II sulfate heptahydrate and potassium selenocyanate with 1,2-bis(pyridin-4-ylethane (bpa in water. The FeII cation is coordinated by two N-bonded selenocyanate anions, two water molecules and two 1,2-bis(pyridin-4-ylethane (bpa ligands in a slightly distorted octahedral geometry. In addition, two non-coordinating bpa molecules and two water molecules are present. The FeII cation is located on a center of inversion while the coordinating bpa ligand is located on a twofold rotation axis. The FeII cations are linked by the bpa ligands into chains along the b-axis direction, which are further connected into layers perpedicular to the c axis by O—H...N and O—H...O hydrogen bonds to the non-coordinating bpa and the water molecules. The crystal studied was twinned by pseudo-merohedry (180° rotation along c*; contribution of the minor twin component 3.7%.

  4. Inorganic-organic hybrid structure: Synthesis, structure and magnetic properties of a cobalt phosphite-oxalate, [C4N2H12][Co4(HPO3)2(C2O4)3

    International Nuclear Information System (INIS)

    Mandal, Sukhendu; Natarajan, Srinivasan

    2005-01-01

    A hydrothermal reaction of a mixture of cobalt (II) oxalate, phosphorous acid, piperazine and water at 150 o C for 96h followed by heating at 180 o C for 24h gave rise to a new inorganic-organic hybrid solid, [C 4 N 2 H 12 ][Co 4 (HPO 3 ) 2 (C 2 O 4 ) 3 ], I. The structure consists of edge-shared CoO 6 octahedra forming a [Co 2 O 10 ] dimers that are connected by HPO 3 and C 2 O 4 units forming a three-dimensional structure with one-dimensional channels. The amine molecules are positioned within these channels. The oxalate units have a dual role of connecting within the plane of the layer as well as out of the plane. Magnetic susceptibility measurement shows the compound orders antiferromagnetically at low temperature (T N =22K). Crystal data: I, monoclinic, space group=P2 1 /c (No. 14). a=7.614(15), b=7.514(14), c=17.750(3)A, β=97.351(3) o , V=1007.30(3)A 3 , Z=2, ρ calc =2.466g/cm 3 , μ (MoKα) =3.496mm -1 , R 1 =0.0310 and wR 2 =0.0807 data [I>2σ(I)

  5. 1,4-Dimethyl-3-phenyl-3H-pyrazolo[3,4-c]isoquinolin-5(4H-one

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    Giuseppe Daidone

    2008-05-01

    Full Text Available The title compound, C18H15N3O, is the product of the thermal decomposition of the diazonium salt derived from 2-amino-N-methyl-N-(3-methyl-1-phenyl-1H-pyrazol-5-ylbenzamide. It is characterized by a trans orientation of the methyl groups with respect to the tricyclic ring system. The molecule has a nearly planar phenylpyrazolo[3,4-c]isoquinolin-5-one system, the largest deviation from the mean plane being 0.066 (2 Å for the O atom. The dihedral angle between the phenyl substituent and the heterotricycle is 67 (1°. The packing is stabilized by C—H...N hydrogen-bond interactions, with the formation of molecular chains along the c axis.

  6. Crystal structure, quantum mechanical investigation, IR and NMR spectroscopy of two new organic salts: (C8H12NO)·[NO3] (I) and (C8H14N4)·[ClO4]2 (II)

    Science.gov (United States)

    Bayar, I.; Khedhiri, L.; Soudani, S.; Lefebvre, F.; Pereira da Silva, P. S.; Ben Nasr, C.

    2018-06-01

    Two new organic-inorganic hybrid materials, 4-methoxybenzylammonium nitrate, (C8H12NO)·[NO3] (I), and 2-(1-piperazinyl)pyrimidinium bis(perchlorate), (C8H14N4)·[ClO4]2(II), have been synthesized by an acid/base reaction at room temperature, their structures were determined by single crystal X-ray diffraction. Compound (I) crystallizes in the orthorhombic system and Pnma space group with a = 15.7908 (7), b = 6.8032 (3), c = 8.7091 (4) Å, V = 935.60 (7) Å3 with Z = 4. Full-matrix least-squares refinement converged at R = 0.038 and wR(F2) = 0.115. Compound (II) belongs to the monoclinic system, space group P21/c with the following parameters: a = 10.798(2), b = 7.330(1), c = 21.186(2) Å, β = 120.641 (4)°, V = 1442.7 (3) Å3and Z = 4. The structure was refined to R = 0.044, wR(F2) = 0.132. In the structures of (I) and (II), the anionic and cationic entities are interconnected by hydrogen bonding contacts forming three-dimensional networks. Intermolecular interactions were investigated by Hirshfeld surfaces and the contacts of the four different chloride atoms in (II) were compared. The Molecular Electrostatic Potential (MEP) maps and the HOMO and LUMO energy gaps of both compounds were computed. The vibrational absorption bands were identified by infrared spectroscopy. These compounds were also investigated by solid-state 13C, 35Cl and 15N NMR spectroscopy. DFT calculations allowed the attribution of the IR and NMR bands.

  7. Lattice potential energy and standard molar enthalpy in the formation of 1-dodecylamine hydrobromide(1-C12H25NH3·Br)(s)

    Institute of Scientific and Technical Information of China (English)

    Liu Yu-Pu; Di You-Ying; Dan Wen-Yan; He Dong-Hua; Kong Yu-Xia; Yang Wei-Wei

    2011-01-01

    This paper reports that 1-dodecylamine hydrobromide (1-C12H25NH3·Br)(s) has been synthesized using the liquid phase reaction method. The lattice potential energy of the compound 1-C12H25NH3·Br and the ionic volume and radius of the 1-C12H25NH3+ cation are obtained from the crystallographic data and other auxiliary ther-modynamic data. The constant-volume energy of combustion of 1-C12H25NH3·Br(s) is measured to be △cUm°(1-C12H25NH3·Br, s) =-(7369.03±3.28) kJ·mol-1 by means of an RBC-Ⅱ precision rotating-bomb combustion calorimeter at T=(298.15±0.001) K. The standard molar enthalpy of combustion of the compound is derived to be △cHm°(1-C12H25NH3·Br, s)=-(7384.52±3.28) kJ·mol-1 from the constant-volume energy of combustion. The standard molar enthalpy of formation of the compound is calculated to be △fHm°(1-C12H25NH3·Br, s)=-(1317.86±3.67) kJ·mol-1 from the standard molar enthalpy of combustion of the title compound and other auxiliary thermodynamic quantities through a thermochemical cycle.

  8. [N,N-Bis(2-aminoethylethane-1,2-diamine](ethane-1,2-diaminenickel(II thiosulfate trihydrate

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    Beatrix Seidlhofer

    2012-02-01

    Full Text Available The title compound, [Ni(C2H8N2(C6H18N4]S2O3·3H2O, was accidentally synthesized under solvothermal conditions applying [Ni(en3]Cl2 (en is ethane-1,2-diamine as the Ni source. The asymmetric unit consists of one discrete [Ni(tren(en]2+ complex [tren is N,N-bis(2-aminoethylethane-1,2-diamine] in which the Ni2+ cation is sixfold coordinated within a slightly distorted octahedron, one thiosulfate anion and three water molecules. In the crystal, the complex cations, anions and water molecules are linked by an intricate hydrogen-bonding network. One C atom of the tren ligand, as well as one O atom of a water molecule, are disordered over two sites and were refined using a split model (occupancy ratios = 0.85:15 and 0.60:0.40, respectively.

  9. 2-(2,4-Dichlorophenyl-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylacetamide

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    B. Narayana

    2013-01-01

    Full Text Available In the crystal structure of the title compound, C19H17Cl2N3O2, the molecules form dimers of the R22(10 type through N—H...O hydrogen bonding. As a result of steric repulsion, the amide group is rotated with respect to both the dichlorophenyl and 2,3-dihydro-1H-pyrazol-4-yl rings, making dihedral angles of 80.70 (13 and 64.82 (12°, respectively. The dihedral angle between the dichlorophenyl and 2,3-dihydro-1H-pyrazol-4-yl rings is 48.45 (5° while that between the 2,3-dihydro-1H-pyrazol-4-yl and phenyl rings is 56.33 (6°.

  10. (1S,3S,8R,9S,10R-9,10-Epoxy-3,7,7,10-tetramethyltricyclo[6.4.0.01,3]dodecane

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    Abdoullah Bimoussa

    2014-04-01

    Full Text Available The title compound, C16H26O, was synthesized by treating (1S,3S,8R-3,7,7,10-tetramethyltricyclo[6.4.0.01,3]dodec-9-ene with metachloroperbenzoic acid. The molecule is built up from two fused six- and seven-membered rings. The six-membered ring has a half-chair conformation, whereas the seven-membered ring displays a boat conformation. In the crystal, there are no significant intermolecular interactions present.

  11. Crystal structure of poly[[μ-1,1′-(butane-1,4-diylbis(1H-benzimidazole-κ2N3:N3′]{μ-4,4′-[1,4-phenylenebis(oxy]dibenzoato-κ4O,O′:O′′,O′′′}cobalt(II

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    Chen Xie

    2015-06-01

    Full Text Available In the title compound, [Co(C20H12O6(C18H18N4]n, the CoII atom, located on a twofold rotation axis, is hexacoordinated to four O from two bis-bidentate 4,4′-[phenylenebis(oxy]dibenzoate (L ligands and two N atoms from two 1,1′-(butane-1,4-diylbis(1H-benzimidazole (bbbm ligands, forming a distorted octahedral cis-N2O4 coordination environment. Polymeric zigzag chains along [102] are built up by the bridging L ligands. These chains are additionally connected by the bbbm ligands to produce a two-dimensional coordination polymer parallel too (010.

  12. 4,4′-Bipyridine–3-(thiophen-3-ylacrylic acid (1/2

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    Malaichamy Sathiyendiran

    2011-10-01

    Full Text Available In the title 1/2 adduct, C10H8N2·2C7H6O2S, the dihedral angle between the pyridine rings is 18.41 (11°. In the thiopheneacrylic acid molecules, the dihedral angles between the respective thiophene and acrylic acid units are 5.52 (17° and 23.92 (9°. In the crystal, the components are linked via O—H...N hydrogen-bonding interactions, forming units of two 3-thiopheneacrylic acid molecules and one 4,4′-bipyridine molecule.

  13. (4aS,10aS-7-Hydroxy-8-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene: a new diterpenoid compound

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    Ahmed Benharref

    2008-03-01

    Full Text Available The new title diterpenoid compound, C20H30O, is a natural product isolated from Tetraclinis articulata wood via chloroform extraction. The asymmetric unit contains four molecules with the same S,S configuration, deduced from the chemical synthesis. Indeed, an overlay analysis, calculated using structure-matching software, shows that the four molecules can be superimposed. The central ring has a half-chair conformation, whereas the saturated ring displays a chair conformation.

  14. N-(4-Methoxyphenyl-tert-butanesulfinamide

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    Mrityunjoy Datta

    2009-11-01

    Full Text Available In the title compound, C11H17NO2S, the molecules interact head-to-tail through N—H...OS hydrogen bonds, giving discrete centrosymmetric cyclic dimers. The N—Caryl bond length [1.4225 (14 Å] is intermediate between that in N-phenyl-tert-butanesulfinamide [1.4083 (12 Å] and the N—Calkyl bond lengths in N-alkylalkanesulfinamides (1.470–1.530 Å, suggesting weaker delocalization of electrons over the N atom and the aromatic ring due to the presence of the 4-methoxy group.

  15. (E-1-(2-Aminophenyl-3-(4-chlorophenylprop-2-en-1-one

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    Rodrigo Abonia

    2016-10-01

    Full Text Available The title chalcone (E-1-(2-aminophenyl-3-(4-chlorophenylprop-2-en-1-one was prepared with an excellent yield from a Claisen–Schmidt condensation reaction between o-aminoacetophenone and p-chlorobenzaldehyde. This product will be used as a key precursor for the development of an alternative route for the total synthesis of dubamine and graveoline alkaloids. Single crystals of the title compound suitable for X-ray diffraction were grown via slow evaporation in ethanol at room temperature. A complete crystallographic study was performed in depth to unequivocally confirm its structure and determine some interesting supramolecular properties. The crystal structure of the title o-aminochalcone, C15H12ClNO, shows two molecules per asymmetric unit (Z′ = 2 and adopts an E configuration about the C=C double bond. In the title compound, the mean plane of the non-H atoms of the central chalcone fragment C—C(O—C—C—C is as follows: [r.m.s. deviation = 0.0130 Å for A-B and 0.0043 for C-D molecules]. In the crystal, molecules are linked by N—H...N and C—H...O, hydrogen bonds forming edge-fused R66(46 rings parallel to (100. Additionally, N—H...O hydrogen bonds generate a three-dimensional network.

  16. (3R,4R,4aS,7aR,12bS-3-Cyclopropylmethyl-4a,9-dihydroxy-3-methyl-7-oxo-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium bromide

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    Xiangfeng Chen

    2012-02-01

    Full Text Available The title compound, C21H26NO4+·Br−, also known as R-methylnaltrexone (MNTX bromide, is a selective peripherally acting μ-opioid receptor antagonist with a oroxymorphone skeleton, synthesized by hydroxyl protection, N-methylation, deprotection and anion exchange of naltrexone. It comprises a five-ring system A/B/C/D/E. Rings C and E adopt distorted chair conformations, whereas ring D is in half-chair conformation. The C/E ring junctions are trans fused. The dihedral angle between rings D and E is 82.3 (1°, while the dihedral angles between the planes of rings C and A, and rings D and E are respectively 81.7 (1, 75.9 (1 and 12.2 (1°. In the crystal, molecules are linked by O—H...Br hydrogen bonds.

  17. Aqua(4-hydroxypyridine-2,6-dicarboxylato(1,10-phenanothrolinecopper(II 4.5-hydrate

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    Hossein Aghabozorg

    2008-01-01

    Full Text Available The title compound, [Cu(C7H3NO5(C12H8N2(H2O]·4.5H2O or [Cu(hypydc(phen(H2O]·4.5H2O (phen is 1,10-phenanthroline and hypydcH2 is 4-hydroxypyridine-2,6-dicarboxylic acid, was obtained by the reaction of copper(II nitrate hexahydrate with the proton-transfer compound (phenH2(hypydc in aqueous solution. Both the cationic and the anionic fragments of the proton-transfer compound are involved in complexation. Each CuII atom has a distorted octahedral geometry. It is hexacoordinated by three O atoms and three N atoms, from one phen fragment (as bidentate ligand, one (hypydc2− unit (as tridentate ligand and a water molecule. In the crystal structure, O—H...O and C—H...O hydrogen bonds, and π–π stacking interactions [centroid-to-centroid distance 3.5642 (11 Å] between the phen ring systems, contribute to the formation of a three-dimensional supramolecular structure.

  18. 1,4-Dihydroxyquinoxaline-2,3(1H,4H-dione

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    Wolfgang Frey

    2008-03-01

    Full Text Available The asymmetric unit of the title compound, C8H6N2O4, contains one half-molecule; a twofold rotation axis bisects the molecule. The quinoxaline ring is planar, which can be attributed to electron delocalization. In the crystal structure, intermolecular O—H...O hydrogen bonds link the molecules into R22(10 motifs, leading to layers, which interact via phenyl–phenyl interactions (C...C distances in the range 3.238–3.521 Å.

  19. Solid-phase reduction of silico-12-molybdic acid H4SiMo12O40 by some organic oxygen containing compounds

    International Nuclear Information System (INIS)

    Chuvaev, V.F.; Pinchuk, I.N.; Spitsyn, V.I.

    1982-01-01

    A study is made on reduction reactions of anhydrous silico-12-molybdic acid by vapors of organic oxygen-containing compounds at 170 deg C: alcohols, simple carbonyl compounds. Methods of thermal analysis, electron paramagnetic resonance, paramagnetic resonance were used to established that depending on the nature of organic reagent and temperature, H 6 SiMo 2 5 Mo 10 6 O 40 two-electron or H 8 SiMo 4 5 Mo 8 6 O 40 four-electron flues form. It is shown that the increase of heterogeneous reduction temperature can lead to formation of anhydrous phases of SiMo 12 O 38 -(n/2), able to attach water reversibly with formation of corresponding blue. Characteristics of blues, prepared during solid-phase reduction of silico-12-molybdic acid and mixed valent forms with corresponding reduction degree, separated from water solutions, were compared

  20. Crystal structure of 5-[bis(methylsulfonylmethyl]-1,3-dimethyl-5-(methylsulfonylpyrimidine-2,4,6(1H,3H,5H-trione

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    Eyad Mallah

    2015-01-01

    Full Text Available In the title compound, C10H16N2O9S3, the pyrimidine ring of the 1,3-dimethyl barbituric acid moiety has an envelope conformation with the C atom carrying the methylsulfonyl and bis(methylsulfonylmethyl substituents as the flap. The dihedral angle between mean plane of the pyrimidine ring and the S/C/S plane is 72.4 (3°. In the crystal, molecules are linked via C—H...O hydrogen bonds, forming a three-dimensional structure.

  1. 5-(4-Methylphenylsulfonyl-1,3-dithiolo[4,5-c]pyrrole-2-thione

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    Ning-Juan Zheng

    2012-04-01

    Full Text Available The asymmetric unit of the title compound, C12H9NO2S4, contains one half-molecule with the N, two S amd four C atoms lying on a mirror plane. The molecule exhibits a V-shaped conformation, with a dihedral angle of 87.00 (7° between the benzene and dithiolopyrrole rings. The methyl group was treated as rotationally disordered between two orientations in a 1:1 ratio. In the crystal, weak C—H...O hydrogen bonds link the molecules into chains in [010].

  2. Crystal structure of (4-cyanopyridine-κN{5,10,15,20-tetrakis[4-(benzoyloxyphenyl]porphyrinato-κ4N}zinc–4-cyanopyridine (1/1

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    Soumaya Nasri

    2016-02-01

    Full Text Available In the title compound, [Zn(C72H44N4O8(C6H4N2]·C6H4N2 or [Zn(TPBP(4-CNpy]·(4-CNpy [where TPBP and 4-CNpy are 5,10,15,20-(tetraphenylbenzoateporphyrinate and 4-cyanopyridine, respectively], the ZnII cation is chelated by four pyrrole-N atoms of the porphyrinate anion and coordinated by a pyridyl-N atom of the 4-CNpy axial ligand in a distorted square-pyramidal geometry. The average Zn—N(pyrrole bond length is 2.060 (6 Å and the Zn—N(4-CNpy bond length is 2.159 (2 Å. The zinc cation is displaced by 0.319 (1 Å from the N4C20 mean plane of the porphyrinate anion toward the 4-cyanopyridine axial ligand. This porphyrinate macrocycle exhibits major saddle and moderate ruffling and doming deformations. In the crystal, the [Zn(TPBP(4-CNpy] complex molecules are linked together via weak C—H...N, C—H...O and C—H...π interactions, forming supramolecular channels parallel to the c axis. The non-coordinating 4-cyanopyridine molecules are located in the channels and linked with the complex molecules, via weak C—H...N interactions and π-π stacking or via weak C—H...O and C—H...π interactions. The non-coordinating 4-cyanopyridine molecule is disordered over two positions with an occupancy ratio of 0.666 (4:0.334 (4.

  3. Tris(1,10-phenanthroline-κ2N,N′iron(II bis[(1,10-phenanthroline-κ2N,N′tetrakis(thiocyanato-κNchromate(III] acetonitrile trisolvate monohydrate

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    Volodymyr V. Bon

    2012-05-01

    Full Text Available Single crystals of the title heterometallic compound, [Fe(C12H8N23][Cr(NCS4(C12H8N2]2·3CH3CN·H2O or [Fe(Cphen3][Cr(NCS4(phen]2·3CH3CN·H2O, were prepared using the one-pot open-air reaction of iron powder, Reineckes salt and 1,10-phenanthroline (phen in acetonitrile. The asymetric unit consists of an [Fe(phen3]2+ cation, two [Cr(phen(NCS4]− anions, three acetonitrile solvent molecules and a water molecule. The Fe and Cr atoms both show a slightly distorted octahedral FeN6 and CrN6 coordination geometry with adjacent angles in the range 79.67 (12–95.21 (12°. No classical hydrogen bonding involving the water molecule is observed.

  4. Crystal structure of (4,4′-bipyridyl-κNbis[N-(2-hydroxyethyl-N-isopropyldithiocarbamato-κ2S,S′]zinc(II–4,4′-bipyridyl (2/1 and its isostructural cadmium(II analogue

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    Yee Seng Tan

    2017-11-01

    Full Text Available The title structures, [M(C6H12NOS22(C10H8N2]·0.5C10H8N2, for M = Zn, (I, and Cd, (II, feature terminally bound 4,4′-bipyridyl ligands and non-coordinating 4,4′-bipyridyl molecules, with the latter disposed about a centre of inversion. The coordination geometry about the metal atom is defined by two non-symmetrically chelating dithiocarbamate ligands and a pyridyl N atom. The NS4 donor sets are distorted but, approximate to trigonal bipyramidal in each case. In the crystal, hydroxy-O—H...O(hydroxy and hydroxy-O—H...N(pyridyl hydrogen bonds between the zinc-containing molecules lead to a supramolecular layer parallel to (100. The three-dimensional architecture arises as the layers are linked via methine-C—H...S, pyridyl-C—H...O(hydroxy and π–π [inter-centroid distance between coordinated pyridyl rings = 3.6246 (18 Å] interactions. Channels along the c-axis direction are occupied by the non-coordinating 4,4′-bipyridine molecules, which are held in place by C—H...π(chelate ring contacts.

  5. 4-((E-{2-[N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylcarboximidoyl]benzylidene}amino-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

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    Richard Betz

    2011-10-01

    Full Text Available The title compound, C30H28N6O2, is a symmetric diimine derived from ortho-dibenzaldehyde. Both C=N bonds are (E-configured. The terminal N-bonded phenyl groups adopt staggered conformations relative to their respective parent heterocycles, the relevant least-squares planes intersect at angles of 32.35 (11 and 38.59 (10°. In the crystal, C—H...O contacts connect the molecules into chains along the b axis and give rise to a C11(14C11(14 and a R22(12 pattern on different levels of graph-set analysis. The shortest intercentroid distance between two centroids was found at 4.2074 (11 Å between the two five-membered heterocycles.

  6. 4-(2,3-Dihydroxybenzylideneamino-3-methyl-1H-1,2,4-triazol-5(4H-one

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    Şamil Işık

    2009-12-01

    Full Text Available All the non-H atoms of the title compound, C10H10N4O3, are almost coplanar, the maximum deviation from planarity being 0.065 (3 Å. The dihedral angle between the aromatic rings is 1.66 (6°. The molecule adopts the enol–imine tautomeric form with an intramolecular hydrogen-bonding interaction between the Schiff base N atom and the hydroxy group. In the crystal, intermolecular N—H...O and O—H...O hydrogen bonds link the molecules into a three-dimensional network.

  7. 4-Bromo-N-(di-n-propylcarbamothioylbenzamide

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    2009-03-01

    Full Text Available The synthesis of the title compound, C14H19BrN2OS, involves the reaction of 4-bromobenzoyl chloride with potassium thiocyanate in acetone followed by condensation of the resulting 4-bromobenzoyl isothiocyanate with di-n-propylamine. Typical thiourea carbonyl and thiocarbonyl double bonds, as well as shortened C—N bonds, are observed in the title compound. The short C—N bond lengths in the centre of the molecule reveal the effects of resonance in this part of the molecule. The asymmetric unit of the title compound contains two crystallographically independent molecules, A and B. There is very little difference between the bond lengths and angles of these molecules. In molecule B, one di-n-propyl group is twisted in a −antiperiplanar conformation with C—C—C—H = −179.1 (3° and the other adopts a −synclinal conformation with C—C—C—H = −56.7 (4°; in molecule A the two di-n-propyl groups are twisted in + and −antiperiplanar conformations, with C—C—C—H = −179.9 (3 and 178.2 (3°, respectively. In the crystal, the molecules are linked into dimeric pairs via pairs of N—H...S hydrogen bonds.

  8. Synthesis, single-crystal structure determination and Raman spectra of the tricyanomelaminates NaA{sub 5}[C{sub 6}N{sub 9}]{sub 2} . 4 H{sub 2}O (A = Rb, Cs)

    Energy Technology Data Exchange (ETDEWEB)

    Reckeweg, Olaf; DiSalvo, Francis J. [Cornell Univ., Ithaca, NY (United States). Baker Lab.; Schulz, Armin [Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany)

    2016-07-01

    Transparent colorless crystals of NaA{sub 5}[C{sub 6}N{sub 9}]{sub 2} . 4 H{sub 2}O (A = Rb, Cs) were obtained by blending aqueous solutions of Na{sub 3}[C{sub 6}N{sub 9}] and RbF or CsF, respectively, and subsequent evaporation of the water under ambient conditions. Both compounds crystallize in the space group P2{sub 1}/m (no. 11) with the cell parameters a = 815.56(16), b = 1637.7(4) and c = 1036.4(3) pm, and β = 110.738(12) for NaRb{sub 5}[C{sub 6}N{sub 9}]{sub 2} . 4 H{sub 2}O and a = 843.32(6), b = 1708.47(11) and c = 1052.42(7) pm, and β = 112.034(2) for NaCs{sub 5}[C{sub 6}N{sub 9}]{sub 2} . 4 H{sub 2}O, respectively. Raman spectra of the title compounds complement our results.

  9. Heterocyclic Analogues of Xanthone and Xanthione. 1H-Pyrano[2,3-c:6,5-c]dipyrazol-4(7H-ones and Thiones: Synthesis and NMR Data

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    Wolfgang Holzer

    2010-09-01

    Full Text Available The synthesis of the title compounds is described. Reaction of 1-substituted 2-pyrazolin-5-ones with 5-chloro-1-phenyl-1H-pyrazole-4-carbonyl chloride or 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbonyl chloride, respectively, using calcium hydroxide in refluxing 1,4-dioxane gave the corresponding 4-heteroaroylpyrazol-5-ols, which were cyclized into 1H-pyrano[2,3-c:6,5-c]dipyrazol-4(7H-ones by treatment with K2CO3/DMF. The latter were converted into the corresponding thiones upon reaction with Lawesson’s reagent. Detailed NMR spectroscopic investigations (1H, 13C, 15N of the ring systems and their precursors are presented.

  10. (4-Nitrophenylmethyl 2,3-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis

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    Julio Zukerman-Schpector

    2018-03-01

    Full Text Available In the title compound, C12H12N2O4, the dihydropyrrole ring is almost planar (r.m.s. deviation = 0.0049 Å and is nearly coplanar with the adjacent C2O2 residue [dihedral angle = 4.56 (9°], which links to the 4-nitrobenzene substituent [dihedral angle = 4.58 (8°]. The molecule is concave, with the outer rings lying to the same side of the central C2O2 residue and being inclined to each other [dihedral angle = 8.30 (7°]. In the crystal, supramolecular layers parallel to (10-5 are sustained by nitrobenzene-C—H...O(carbonyl and pyrrole-C—H...O(nitro interactions. The layers are connected into a three-dimensional architecture by π(pyrrole–π(nitrobenzene stacking [inter-centroid separation = 3.7414 (10 Å] and nitro-O...π(pyrrole interactions.

  11. catena-Poly[[[aquasilver(I]-μ-1,1′-(butane-1,4-diyldi-1H-imidazole-κ2N3:N3′] hemi(biphenyl-4,4′-dicarboxylate dihydrate

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    Zheyu Zhang

    2009-12-01

    Full Text Available In the title compound, {[Ag(C10H14N4(H2O](C14H8O40.5·2H2O}n, the AgI ion is three-coordinated by two N atoms from two independent 1,1′-(butane-1,4-diyldi-1H-imidazole (BBI ligands and one water O atom in a distorted T-shaped coordination geometry. The biphenyl-4,4′-dicarboxylate (BPDC dianions do not coordinate to AgI ions but act as counter-ions. The AgI ions are linked by BBI ligands, forming a zigzag chain. These chains are linked into a two-dimensional supramolecular architecture by O—H...O hydrogen-bonding interactions between water molecules and carboxylate O atoms of the BPDC dianions.

  12. Observation of non-statistical structures in the excitation function of the reaction 10B(14N,12C)12C under extreme forward angles

    International Nuclear Information System (INIS)

    Klauss, E.U.

    1984-01-01

    In the present thesis the excitation functions of the reaction 10 B( 14 N, 12 C) 12 C to the ground states, the first excited state at 4.43 MeV (Jsup(π) = 2 1 + ) of a 12 C residual nucleus, and to the double excitation of ejectile and residue nucleus to the 4.43 state are studied. The measurements were performed in an energy range 13MeV 14 N) 0 (in the c.m. system). By a fitting to elastic scattering data the optical potential for 10 B+ 14 N was determined. With this potential it was tried by means of Hauser-Feshbach calculations to calculate the cross sections of the reaction 10 B( 14 N, 12 C) 12 C. The strong 16 + resonance and indications of 18 + in the excitation function of the reaction 10 B( 14 N, 12 Csub(g.s.)) 12 Csub(g.s.) should be pronounced. An unexpected large cross section was observed in the reaction 10 B( 14 N, 12 Csub(g.s.)) 12 C(4 1 + ). This is considered as a further indication to the strong contribution of a direct process. (orig./HSI) [de

  13. Butane-1,2,3,4-tetracarboxylic acid–1,10-phenanthroline–water (1/2/2

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    Hong-lin Zhu

    2011-07-01

    Full Text Available The asymmetric unit of the title compound, 2C12H8NC8H10O8·2H2O, contains one 1,10-phenanthroline molecule, one half-molecule of butane-1,2,3,4-tetracarboxylic acid (H4BTC and a water molecule, with the complete tetra-acid generated by crystallographic inversion symmetry. Intermolecular O—H...O hydrogen bonds and π–π stacking interactions [centroid–centroid distances = 3.672 (2 and 3.708 (2 Å form an extensive three-dimensional network, which consolidates the crystal packing.

  14. N-(3-Chloro-4-ethoxy-1-methyl-1H-indazol-5-yl-4-methoxybenzenesulfonamide

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    Hakima Chicha

    2014-06-01

    Full Text Available The indazole ring system of the title compound, C17H18ClN3O4S, is almost planar (r.m.s. deviation = 0.0113 Å and forms dihedral angles of 32.22 (8 and 57.5 (3° with the benzene ring and the mean plane through the 4-ethoxy group, respectively. In the crystal, molecules are connected by pairs of N—H...O hydrogen bonds into inversion dimers, which are further linked by π–π interactions between the diazole rings [intercentroid distance = 3.4946 (11 Å], forming chains parallel to [101].

  15. (S-(−-1-Phenylethanaminium 4-(4,4-difluoro-1,3,5,7-tetramethyl-3a,4a-diaza-4-borata-s-indacen-8-ylbenzoate

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    Lindsay M. Hinkle

    2011-09-01

    Full Text Available The title compound, C8H12N+·C20H18BF2N2O2−, crystallizes with a significant amount of void space [4.0 (5%] in the unit cell. The structure displays N—H...O hydrogen bonding between the components. The plane formed by the benzoic acid moiety of the BODIPY-CO2− is twisted by 80.71 (6° relative to the plane formed by the ring C and N atoms of the tetramethyldipyrrin portion of the molecule.

  16. Neutron diffraction analysis of HRh[P(C6H5)3]4

    International Nuclear Information System (INIS)

    Bau, R.; Stevens, R.C.; McLean, M.; Koetzle, T.F.

    1987-01-01

    We have collected neutron diffraction data on a large single crystal of the title compound. The most surprising result is an extremely short Rh-H distance of 1.31(8) A, presumably caused by steric interactions involving the bulky triphenyl phosphine ligands. Crystallographic details: HRh[P(C 6 H 5 ) 3 ] 4 . 1 / 2 C 6 H 6 crystallizes in the space group Pa3, with a = b = c = 22.776(3) A, Z = 8. Data were collected at the Brookhaven High Flux Beam reactor at a temperature of -23 0 C, λ = 1.15882(7) A -1 . Least-squares refinement (in which the phenyl rings were treated as rigid groups) resulted in an R factor [based on data with f > 4σ(F)] of 0.12 for 914 reflections and 95 parameters. 10 refs

  17. Crystal structure of 4,4′-(ethane-1,2-diylbis(2,6-dibromoaniline

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    Ines Hauptvogel

    2015-01-01

    Full Text Available In the title compound, C14H12Br4N2, the molecule lies across an inversion center and hence the benzene rings are strictly coplanar. In the crystal, molecules are linked by N—H...N and weak N—H...Br hydrogen bonds, forming a two-dimensional network parallel to (101. In addition, type II Br...Br interactions [3.625 (4 Å] complete a three-dimensional supramolecular network.

  18. (2R,3aR,4S,7R,7aS,9R,10aR,11S,14R,14aS-rel-3a,4,7,7a,10a,11,14,14a-Octahydro-4,14:7,11-diepoxy-2,9-propanonaphtho[1,2-f:5,6-f′]diisoindole-1,3,8,10-tetrone (9CI: a cyclophane derived from naphtho[1,2-c:5,6-c]difuran

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    Peter W. Dibble

    2008-09-01

    Full Text Available The title compound, C25H18N2O6, is a naphthalenophane styled in the manner of Warrener's alicyclic cyclophanes or molecular racks wherein a trimethylene tether is perfectly staggered between the two N atoms such that the central methylene H atoms point toward the naphthalene π-system. The dihedral angle between the mean planes of the two benzene rings is 7.61 (7°.

  19. (4-Aminobenzenesulfonatoheptaaquagadolinium(III 4-aminobenzenesulfonate nitrate 4,4′-bipyridyl tetrasolvate dihydrate

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    Lujiang Hao

    2010-07-01

    Full Text Available In the title compound, [Gd(C6H6O3S(H2O7](C6H6O3S(NO3·4C10H8N2·2H2O, the GdIII ion is octacoordinated by seven water molecules and one O-bonded 4-aminobenzenesulfonate anion in a square-antiprismatic arrangement. In the crystal, the components are linked by N—H...O, O—H...N and O—H...O hydrogen bonds.

  20. Disordered crystal structure of 20H-AlON, Al10O3N8

    International Nuclear Information System (INIS)

    Banno, Hiroki; Funahashi, Shiro; Asaka, Toru; Hirosaki, Naoto; Fukuda, Koichiro

    2015-01-01

    The disordered crystal structure of 20H-AlON (Al 10 O 3 N 8 ) was determined by combined use of X-ray powder diffraction and transmission electron microscopy. The title compound is hexagonal with space group P6 3 /mmc (Z=2) and the unit-cell dimensions are a=0.307082(5) nm, c=5.29447(8) nm and V=0.432376(12) nm 3 . The structural model showed the positional disordering of three of the six Al sites in the unit cell. The reliability indices calculated from the Rietveld method were R wp =6.97%, S (=R wp /R e )=1.68, R p =5.45%, R B =5.13% and R F =4.56%. We interpreted the disordered structure of 20H-AlON as a statistical average of six different types of ordered structural configurations, which are composed of an octahedral [Al(O, N) 6 ] layer and tetrahedral [Al(O, N) 4 ] layers. We demonstrated the high correlations between the hexagonal unit-cell dimensions and the octahedral layer concentrations for AlON and SiAlON polytypoids. - Graphical abstract: Variations of a and c/(n O +n T ) with n O /(n O +n T ). The a and c are the hexagonal unit-cell dimensions of AlON, SiAlON and AlN. The n O and n T are, respectively, the numbers of octahedral and tetrahedral layers in the unit cells. The unit-cell dimensions in literature are plotted in black plus for AlON and black cross for SiAlON. The unit-cell dimensions of AlN are a=0.3110 nm and c=0.4980 nm. - Highlights: • Crystal structure of Al10O3N8 is determined by laboratory X-ray powder diffraction. • The atom arrangements are represented by the split-atom model. • Six types of ordered atom arrangements are derived from the disordered structure. • Hexagonal unit-cell dimensions changed systematically for AlON and SiAlON compounds

  1. Bis(2,2′-bipyridyl-κ2N,N′(sulfato-κ2O,O′cobalt(II ethane-1,2-diol monosolvate

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    Lin Chen

    2011-01-01

    Full Text Available The title compound, [Co(SO4(C10H8N22]·C2H6O2, has the Co2+ ion in a distorted octahedral CoN4O2 coordination geometry. A twofold rotation axis passes through the Co and S atoms, and through the mid-point of the C—C bond of the ethanediol molecule. In the crystal, the [CoSO4(C10H8N22] and C2H6O2 units are held together by a pair of O—H...O hydrogen bonds.

  2. Crystal structure of 1-methoxy-5-methyl-N-phenyl-1,2,3-triazole-4-carboxamide

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    Inna S. Khazhieva

    2015-10-01

    Full Text Available The title compound, C11H12N4O2,was prepared via the transformation of sodium 4-acetyl-1-phenyl-1H-[1.2.3]triazolate under the action of methoxyamine hydrochloride. The dihedral angle between the triazole and phenyl rings is 25.12 (16° and the C atom of the methoxy group deviates from the triazole plane by 0.894 (4Å. The conformation of the CONHR-group is consolodated by an intramolecular N—H...N hydrogen bond to an N-atom of the triazole ring, which closes an S(5 ring. In the crystal, weak N—H...N hydrogen bonds link the molecules into C(6 [010] chains.

  3. N-[7-Ethoxy-1-(prop-2-en-1-yl-1H-indazol-4-yl]-4-methylbenzenesulfonamide

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    Najat Abbassi

    2011-07-01

    Full Text Available In the title compound, C19H21N3O3S, the C—SO2—NH—C torsion angle is 103.72 (11°. The almost planar indazole ring [r.m.s. deviation = 0.0202 (14 Å] is twisted away from the methylbenzene ring by 76.87 (7°. The vinyl group is disordered over two orientations with site occupancies of 0.622 (10 and 0.378 (10. The S atom has a distorted tetrahedral geometry [maximum deviation: O—S—O = 119.18 (11°]. An intramolecular C—H...O hydrogen bond occurs. In the crystal, two molecules are linked about a center of inversion by pairs of N—H...O hydrogen bonds, generating a dimer. C—H...π interactions are also observed.

  4. Crystal structure of 2-(thiophen-2-yl)-1-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl) ethenyl]benzamide: N,N-dimethylformamide (1 : 1)

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, P. [University of Jammu, X-ray Crystallography Laboratory, Department of Physics (India); Subbulakshmi, K. N.; Narayana, B. [Mangalore University, Department of Chemistry (India); Sarojini, B. K. [Mangalore University, Industrial Chemistry Division, Department of Studies in Chemistry (India); Kant, R., E-mail: rkant.ju@gmail.com [University of Jammu, X-ray Crystallography Laboratory, Department of Physics (India)

    2016-03-15

    The title compound, 2-(thiophen-2-yl)-1-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)ethenyl] benzamide:N,N-dimethylformamide (1: 1), (C{sub 15}H{sub 11}N{sub 3}O{sub 2}S{sub 2} · C{sub 3}H{sub 7}NO), was synthesized, and its structure was established by spectral analysis and X-ray diffraction studies. The compound crystallizes in the monoclinic space group P2{sub 1}/n with a = 10.8714(7), b = 9.0497(5), c = 19.8347(13) Å, β = 91.093(5)°, Z = 4. The crystal structure is stabilized by N–H···S, C–H···O and N–H···O hydrogen bonds. The π···π interactions are also observed between the rings.

  5. 4-Allyl-6-bromo-2-phenyl-4H-imidazo[4,5-b]pyridine monohydrate

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    Younès Ouzidan

    2010-08-01

    Full Text Available In the molecule of the title compound, C15H12BrNH2O, the phenyl ring is coplanar with the imidazopyridine ring system [dihedral angle = 0.4 (1°]. The water molecule is disordered over two positions with occupancies of 0.58 (1 and 0.42 (1, and it is linked to the main molecule via an O—H...N hydrogen bond.

  6. N-{4-[4-(4-Fluorophenyl-1-(2-methoxyethyl-2-methylsulfanyl-1H-imidazol-5-yl]-2-pyridyl}-2-methyl-3-phenylpropionamide

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    Stefan Laufer

    2009-12-01

    Full Text Available In the crystal structure of the title compound, C28H29FN4O2S, the imidazole ring makes dihedral angles of 11.85 (7, 73.33 (7 and 22.83 (8° with the 4-fluorophenyl, pyridine and phenyl rings, respectively. The 4-fluorophenyl ring makes dihedral angles of 77.91 (7 and 26.93 (8° with the pyridine and phenyl rings, respectively. The phenyl and pyridine rings are nearly perpendicular, making a dihedral angle of 86.47 (9°. The crystal packing shows an intermolecular N—H...O hydrogen-bonding interaction between the N—H and carbonyl groups of the amide functions.

  7. Poly[[aqua(μ5-3,4,5,6-tetracarboxycyclohexane-1,2-dicarboxylatostrontium] monohydrate

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    Pei-Chi Cheng

    2011-12-01

    Full Text Available In the title compound, {[Sr(C12H10O12(H2O]·H2O}n, the SrII ion is coordinated by six O atoms of five symmetry-related 3,4,5,6-tetracarboxycyclohexane-1,2-dicarboxylate ligands and one water molecule in a slightly distorted monocapped trigonal–prismatic environment. The ligands bridge the SrII ions, forming a two-dimensional structure. In the crystal, O—H...O hydrogen bonds further connect the structure into a three-dimensional network. The H atoms of two of the carboxyl groups were refined as half-occupancy.

  8. 4-Methyl-N-(4-nitrobenzoylbenzenesulfonamide

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    P. A. Suchetan

    2011-04-01

    Full Text Available In title compound, C14H12N2O5S, the dihedral angle between the sulfonyl benzene ring and the —SO2—NH—C—O segment is 81.5 (2° and that between the sulfonyl and the benzoyl benzene rings is 89.8 (1°. In the crystal, molecules are linked into chains along the b axis via intermolecular N—H...O hydrogen bonds. C—H...O interactions are also observed.

  9. Crystal structure of 1-ethylpyrazolo[3,4-d]pyrimidine-4(5H-thione

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    Mohammed El Fal

    2014-09-01

    Full Text Available In the title compound, C7H8N4S, the methyl C atom is displaced by 1.232 (7 Å from the mean plane of the pyrazolo[3,4-d]pyrimidine ring system (r.m.s. deviation = 0.007 Å. The N—N—C—Cm (m = methyl torsion angle is −60.3 (6°. In the crystal, molecules are linked by N—H...S hydrogen bonds, generating [010] chains, which are reinforced by C—H...N interactions. The chains are cross-linked by weak C—H...S hydrogen bonds, generating (001 sheets.

  10. (E-3-Hydroxy-13-methyl-16-[4-(methylsulfanylbenzylidene]-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H-one

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    R. Murugan

    2009-01-01

    Full Text Available In the title compound, C26H28O2S, the dihedral angles between the mean plane of the five membered ring and the 4-(methylsulfanylbenzylidine ring in the two crystallographically independent molecules are 34.05 (10 and 40.53 (15°. The packing is stabilized by intermolecular O—H...O and C—H...O interactions.

  11. Pentacarbonyl-1κ2C,2κ3C-[(diphenylphosphoryldiphenylphosphane-1κP]-μ-ethane-1,2-dithiolato-1:2κ4S,S′:S,S′-diiron(I(Fe—Fe

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    Xu-Feng Liu

    2011-11-01

    Full Text Available The dinuclear title compound, [Fe2(C2H4S2(C24H20OP2(CO5] or (μ-SCH2CH2S-μFe2(CO5[Ph2PP(OPh2], contains a butterfly-shaped Fe2S2 core in which the Fe...Fe separation is 2.5275 (6 Å. One of the Fe atoms is also coordinated to three carbonyl ligands and the other to two carbonyl ligands and one phosphane ligand [Ph2PP(OPh2]. Both Fe-atom geometries could be described as grossly distorted octahedral and the Ph2PP(OPh2 ligand lies trans to the Fe...Fe link.

  12. Bis[μ-1,2-bis(1H-imidazol-1-ylmethylbenzene-κ2N3:N3′]disilver(I 3-carboxylato-4-hydroxybenzenesulfonate methanol solvate trihydrate

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    Hong-Mei Sun

    2009-09-01

    Full Text Available In the title compound, [Ag2(C14H14N42](C7H4O6S·CH3OH·3H2O, the complex dication has a binuclear structure in which each AgI ion is two-coordinated in a slightly distorted linear coordination geometry. The two AgI atoms are bridged by two 1,2-bis[(1H-imidazol-1-ylmethyl]benzene (IBI ligands, forming a 22-membered ring. In the dication, π–π interactions are observed between the imidazole rings with centroid–centroid distances of 3.472 (3 and 3.636 (3 Å. In the crystal, the uncoordinated water molecules, anions and methanol solvent molecules are linked into chains along the b axis by O—H...O hydrogen bonds. In addition, π–π interactions are observed between the benzene rings of the IBI ligands, with a centroid–centroid distance of 3.776 (2 Å. The sulfonate group is disordered over two orientations with occupancies of 0.676 (12 and 0.324 (12.

  13. N,N-Diethyl-2-[5-(4-methoxybenzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

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    Vijayan Viswanathan

    2017-05-01

    Full Text Available In the title compound, C17H20N2O4S, the thiazolidine (r.m.s. deviation = 0.022 Å and phenyl rings (major and minor occupancies are inclined to one another by 6.3 (3 and 10.5 (3°, respectively. The molecular conformation is stabilized by an intramolecular C—H...S interaction. In the crystal, molecules are linked by C—H...O hydrogen bonds, which generate R22(18, R22(24 and R21(7 ring motifs. Aromatic π–π stacking interactions are also observed.

  14. N-(4-Chloro-2-nitrophenylmethanesulfonamide

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    Muhammad Nadeem Arshad

    2008-10-01

    Full Text Available The title compound, C7H7ClN2O4S, is of interest as a precursor to biologically active substituted quinolines. Its structure resembles those of the previously reported N-phenylmethane sulfonamide and its 4-nitro, 4-fluoro and 4-bromo derivatives, with slightly different geometric parameters. An intramolecular N—H...O hydrogen bond gives rise to a six-membered ring. Intermolecular C—H...O contacts stabilize the crystal packing.

  15. Solvent-Dependent Delamination, Restacking, and Ferroelectric Behavior in a New Charge-Separated Layered Compound: [NH4 ][Ag3 (C9 H5 NO4 S)2 (C13 H14 N2 )2 ]⋅8 H2 O.

    Science.gov (United States)

    Sushrutha, Sringeri Ramesh; Mohana, Shivanna; Pal, Somnath; Natarajan, Srinivasan

    2017-01-03

    A new anionic coordination polymer, [NH 4 ][Ag 3 (C 9 H 5 NO 4 S) 2 (C 13 H 14 N 2 ) 2 ]⋅8 H 2 O, with a two-dimensional structure, has been synthesized by a reaction between silver nitrate, 8-hydroxyquinoline-5-sulfonic acid (HQS), and 4,4'-trimethylene dipyridine (TMDP). The compound stabilizes in a noncentrosymmetric space group, and the lattice water molecules and the charge-compensating [NH 4 ] + group occupy the inter-lamellar spaces. The lattice water molecules can be fully removed and reinserted, which is accompanied by a crystalline-amorphous-crystalline transformation. This transformation resembles the collapse/delamination and restacking of the layers. To the best of our knowledge, this is the first observation of delamination and restacking in an inorganic coordination polymer that contains silver. The presence of a natural dipole (the anionic framework and cationic ammonium ions) along with the noncentrosymmetric space group gives rise to the room-temperature ferroelectric behavior of the compound. The ferroelectric behavior is also water-dependent and exhibits a ferroelectric-paraelectric transformation. The temperature-dependent dielectric measurements indicate that the ferroelectric/ paraelectric transformation occurs at 320 K. This transformation has also been investigated by using in-situ IR spectroscopy and PXRD studies. The second-harmonic generation (SHG) study indicated values that are comparable to some of the known SHG solids, such as potassium dihydrogen phosphate (KDP) and urea. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. N-(4-Nitrobenzoyl)-N'-(1,5-dimethyl-3-oxo-2-phenyl-1H-3(2H)-pyrazolyl)-thiourea hydrate: Synthesis, spectroscopic characterization, X-ray structure and DFT studies

    Science.gov (United States)

    Arslan, N. Burcu; Kazak, Canan; Aydın, Fatma

    2012-04-01

    The title molecule (C19H17N5O4H2O) was synthesized and characterized by IR-NMR spectroscopy, MS and single-crystal X-ray diffraction. The molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method with 6-31G(d) basis set, and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters, and the theoretical vibrational frequencies and 1H and 13C NMR chemical shift values show good agreement with experimental data. To determine conformational flexibility, the molecular energy profile of the title compound was obtained with respect to the selected torsion angle, which was varied from -180° to +180° in steps of 10°. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis and thermodynamic properties of the compound were investigated by theoretical calculations.

  17. 3-[4-(10H-Indolo[3,2-b]quinolin-11-ylpiperazin-1-yl]propan-1-ol

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    Gary S. Nichol

    2011-12-01

    Full Text Available In the title compound, C22H24N4O, the aromatic moiety is essentially planar (r.m.s. deviation of a least-squares plane fitted through all non-H atoms = 0.0386 Å and is rotated by 89.98 (4° from the piperazine ring, which adopts the expected chair conformation. The propanol chain is not fully extended away from the piperazine ring. In the crystal, there are two unique hydrogen-bonding interactions. One is an O—H...N interaction which, together with an inversion-related symmetry equivalent, forms a ring motif. The second is an N—H...N interaction which links adjacent molecules by means of a chain motif which propagates in the c-axis direction. Overall, a two-dimensional hydrogen-bonded structure is formed.

  18. N,N-Dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine monohydrate

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    Mohamed El Hafi

    2018-02-01

    Full Text Available The asymmetric unit of the title compound, C7H9NH2O, consists of two formula units differing slightly in the orientation of the dimethylamino groups. In the crystal, a combination of O—H...N and N—H...O hydrogen bonds involving the water molecules of crystallization, as well as slipped π-stacking interactions between pyrazolopyrimidine units form layers parallel to the bc plane.

  19. Tris(1,10-phenanthroline-κ2N,N′zinc(II chloride 2-phenyl-4-selenazole-5-carboxylate decahydrate

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    Jin-Bei Shen

    2011-02-01

    Full Text Available The asymmetric unit of the title salt, [Zn(C12H8N23](C10H6NO2SeCl·10H2O, contains a [Zn(phen3]2+ cation (phen is 1,10-phenanthroline, uncoordinated chloride and 2-phenyl-4-selenazole-5-carboxylate anions and ten uncoordinated water molecules. The central ZnII ion is six-coordinated by six N atoms from three phen ligands in a distorted octahedral geometry. An extensive O—H...O, O—H...N and O—H...Cl hydrogen-bonding network stabilizes the crystal structure.

  20. (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

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    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.

  1. 3-Benzyl-4-ethyl-1H-1,2,4-triazole-5(4H)-thione.

    Science.gov (United States)

    Karczmarzyk, Zbigniew; Pitucha, Monika; Wysocki, Waldemar; Pachuta-Stec, Anna; Stańczuk, Andrzej

    2013-02-01

    The title compound, C(11)H(13)N(3)S, exists in the 5-thioxo tautomeric form. The benzene ring exhibits disorder with a refined ratio of 0.77 (2):0.23 (2) for components A and B with a common bridgehead C atom. The 1,2,4-triazole ring is essentially planar, with a maximum deviation of 0.002 (3) Å for the benzyl-substituted C atom, and forms dihedral angles of 88.94 (18) and 86.56 (49)° with the benzene rings of components A and B, respectively. The angle between the plane of the ethyl chain and the mean plane of 1,2,4-triazole ring is 88.55 (15)° and this conformation is stabilized by an intra-molecular C-H⋯S contact. In the crystal, pairs of N-H⋯S hydrogen bonds link mol-ecules into inversion dimers. π-π inter-actions are observed between the triazole and benzene rings, with centroid-centroid separations of 3.547 (4) and 3.544 (12) Å for components A and B, and slippages of 0.49 (6) and 0.58 (15) Å, respectively.

  2. 2-Oxo-2H-chromen-7-yl 4-tert-butylbenzoate

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    Mohammad Ouédraogo

    2018-04-01

    Full Text Available In the title compound, C20H18O4, the benzoate ring is oriented at an acute angle of 33.10 (12° with respect to the planar (r.m.s deviation = 0.016 Å coumarin ring system. An intramolecular C—H...O hydrogen bond closes an S(6 ring motif. In the crystal, C—H...O contacts generate infinite C(6 chains along the b-axis direction. Also present are π–π stacking interactions between neighbouring pyrone and benzene rings [centroid–centroid distance = 3.7034 (18 Å] and C=O...π interactions [O...centroid = 3.760 (3 Å]. The data obtained from quantum chemical calculations performed on the title compound are in good agreement with the observed structure, although the calculated C—O—C—C torsion angle between the coumarin ring system and the benzoate ring (129.1° is somewhat lower than the observed value [141.3 (3°]. Hirshfeld surface analysis has been used to confirm and quantify the supramolecular interactions.

  3. (4S)-4-(3,4-Dichloro?phen?yl)-1?-methyl-4?-phenyl-3,4-dihydronaphthalene-2-spiro-3?-pyrrolidine-2?-spiro-1??-acenaphthyl?ene-1,2??(2H,1??H)-dione

    OpenAIRE

    Murugan, R.; Gunasekaran, B.; Narayanan, S. Sriman; Manivannan, V.

    2008-01-01

    In the title compound, C37H27Cl2NO2, the 3,4-dichloro?phenyl ring makes a dihedral angle of 46.66?(6)? with the phenyl ring. The mol?ecular structure is stabilized by weak intra?molecular C?H?O inter?actions and the crystal structure is stabilized by weak inter?molecular C?H?O inter?actions. The C?C?C?C?C five-membered ring is planar, while the C?C?C?C?N five-membered ring adopts a half-chair conformation.

  4. Bis(1,10-phenanthroline-κ2N,N′(sulfato-κOcopper(II ethanol monosolvate

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    Natthaya Meundaeng

    2013-10-01

    Full Text Available The crystal structure of the title compound, [Cu(SO4(C12H8N22]·C2H5OH, arises from the assembly of the neutral complex [Cu(SO4(C12H8N22] and an ethanol solvent molecule. The CuII ion is five-coordinate, surrounded by two pairs of N atoms from two independent N,N′-chelating 1,10-phenanthroline ligands, and one O atom of monodentate sulfate ligand, in a distorted trigonal-bipyramidal fashion. Spatial orientation of the ligands and the assembly in the solid state are stabilized by the C—H...O hydrogen-bonding interactions, established between the O atoms (from the sulfate ligand and the ethanol molecule and the neighbouring 1,10-phenanthroline molecules. There is also an offset face-to-face π–π stacking between the 1,10-phenanthroline ligands. The ethanol solvent molecule is disordered over two orientations in the ratio 0.663 (10:0.337 (10. The crystal examined was subject to racemic twinning and the refined twin fraction was 0.346 (19.

  5. 6-Bromo-2-(4-chlorophenyl-3-methyl-3H-imidazo[4,5-b]pyridine

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    Selma Bourichi

    2016-05-01

    Full Text Available In the title compound, C13H9BrClN3, the imidazopyridine fused-ring system is almost planar, with r.m.s. deviation of 0.006 (19 Å, and makes a dihedral angle of 29.32 (8° with the mean plane of the 4-chlorophenyl group. In the crystal, C—H...N hydrogen bonds link the molecules into chains propagating in the [100] direction. Weak intermolecular π–π interactions between the five- and six-membered rings of the 3H-imidazo[4,5-b]pyridine moieties of neighbouring molecules [centroid–centroid distance = 3.8648 (12 Å] further consolidate the packing into layers parallel to the ab plane.

  6. SYNTHESIS AND ANTITUMOR ACTIVITY OF COPPER, NICKEL AND COBALT COORDINATION COMPOUNDS WITH 1-(2-HYDROXYPHENYLETHANONE N(4-ALLYL-3-THIOSEMICARBAZONE

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    Vasilii GRAUR

    2015-12-01

    Full Text Available The paper presents the synthesis of the ligand 1-(2-hydroxyphenylethanone N(4-allyl-3-thiosemicarbazone (H2L and six coordination compounds of copper, nickel and cobalt with this ligand. The structure of thiosemicarbazone H2L was studied using 1H and 13С NMR spectroscopy. The synthesized coordination compounds were studied using elemental analysis, gravimetric analysis of water content, molar conductivity, and magnetochemistry. For H2L the antitumor activity towards human leukemia HL-60 cells and cervical cancer HeLa cells was determined. It was established that the substitution of hydrogen atom with methyl group in the azomethinic fragment leads to the growth of antitumor activity.SINTEZA ŞI ACTIVITATEA ANTITUMORALĂ A COMPUŞILOR COMPLECŞI AI CUPRULUI, NICHELULUI ŞI COBALTULUI CU N(4-ALIL-3-TIOSEMICARBAZONA 1-(2-HIDROXIFENILETANONEILucrarea conţine descrierea sintezei N(4-alil-3-tiosemicarbazonei 1-(2-hidroxifeniletanonei (H2L şi a şase compuşi coordinativi ai cuprului, nichelului şi cobaltului cu acest ligand. Structura tiosemicarbazonei H2L a fost stabilită în baza datelor spectroscopiei RMN 1H şi 13C. Compuşi coordinativi au fost studiaţi cu ajutorul analizei elementale, analizei gravimetrice a conţinutului de apă, conductivitaţii molare şi magnetochimiei. Pentru H2L a fost determinată activitatea antitumorală faţă de celulele leucemiei umane HL-60 şi ale cancerului cervical HeLa. S-a stabilit că înlocuirea atomului de hidrogen cu o grupare metil în fragmentul azomethinic conduce la creşterea activitaţii antitumorale.

  7. A novel synthesis of octahydropyrido[3,2-c]carbazole framework of aspidospermidine alkaloids and a combined computational, FT-IR, NMR, NBO, NLO, FMO, MEP study of the cis-4a-Ethyl-1-(2hydroxyethyl)-2,3,4,4a,5,6,7,11c-octahydro-1H-pyrido[3,2-c]carbazole

    Science.gov (United States)

    Uludağ, Nesimi; Serdaroğlu, Goncagul; Yinanc, Abdullah

    2018-06-01

    In this study, we performed a novel synthesis of the octahydropyrido[3,2-c]carbazole derivative 6 from 1 in five steps with a 34% overall yield. We also developed a unique compound 2 by a cyclization reaction from the cyanoethylation of compound 1, which is an intermediate step in the synthesis of Aspidospermidine. The parent compound of Aspidospermidine alkaloids, comprise a large family of diverse structures. As a result, we obtained octahydropyrido[3,2-c]carbazole (6)and the proposed method may be applicable to other alkaloids. All quantum chemical calculations of the cis-4a-Ethyl-1-(2-hydroxyethyl)-2,3,4,4a,5,6,7,11c-octahydro-1H-pyrido[3,2-c]carbazole have been performed with the DFT/B3LYP and HF methods by using the Gaussian 09W software package. The most stable conformer obtained from the Potential Energy Surface (PES) scan analysis at the B3LYP/6-31G** level of theory in the gas phase was used as the starting structure of the title compound to further computational analysis. The Natural Bond Orbital (NBO) and NLO analyses were performed to evaluate the intra-molecular interactions contributing to the molecular stability and to predict the optical properties of the title compound, respectively. Gauge-Independent Atomic Orbital (GIAO) approach was used to determine the 1H and 1C NMR chemical shifts of the title compound by subtracting the shielding constants of TMS at both methods. The calculated vibrational frequencies of the title compound were assigned by using the VEDA program and were scaled down by using the scaling factor 0.9668 for B3LYP/6-311++G(d, p) and 0.9050 for HF/6-311++G(d, p) to improve the calculated vibrational frequencies. The FMO (frontier molecular orbital) analysis was evaluated to predict the chemical and physical properties of the title compound and the HOMO, LUMO, and MEP diagrams were visualized by GaussView 4.1 program to present the reactive site of the title compound.

  8. 4-Methyl-N-(1-methyl-1H-indazol-5-ylbenzenesulfonamide

    Directory of Open Access Journals (Sweden)

    Hakima Chicha

    2013-09-01

    Full Text Available In the title compound, C15H15N3O2S, the fused ring system is close to planar, the largest deviation from the mean plane being 0.030 (2 Å, and makes a dihedral angle of 48.84 (9° with the benzene ring belonging to the methylbenzenesulfonamide moiety. In the crystal, molecules are connected through N—H...N hydrogen bonds and weak C—H...O contacts, forming a two-dimensional network parallel to (001.

  9. 2-[3-(4-Methoxyphenyl-1-phenyl-1H-pyrazol-5-yl]phenol

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    2009-03-01

    Full Text Available The title compound, C22H18N2O2, was derived from 1-(2-hydroxyphenyl-3-(4-methoxyphenylpropane-1,3-dione. The central pyrazole ring forms dihedral angles of 16.83 (5, 48.97 (4 and 51.68 (4°, respectively, with the methoxyphenyl, phenyl and hydroxyphenyl rings. The crystal packing is stabilized by O—H...N hydrogen bonding.

  10. 11-[Bis(trimethylsilylamino]-2,4-bis(trimethylsilyl-7,8,9,10-tetrahydro-6H-cyclohepta[1,2-b]quinoline

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    Ísmail Çelik

    2017-06-01

    Full Text Available In the title compound, C26H48N2Si4, the cycloheptane ring adopts a chair conformation, while the quinolinyl ring system is almost planar [maximum deviation = 0.040 (3 Å for one of the C atoms carrying a Me3Si group]. In the crystal, in the absence of classical hydrogen bonding, the packing is dominated by van der Waals forces. One of the N-bound trimethylsilyl groups is disordered by rotation about the C—SiMe3 bond, and was modelled over two sets of sites in the ratio 0.873 (8:0.127 (8.

  11. 1-(4-Methylphenylsulfonyl-5,6-dinitro-1H-indazole

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    Bassou Oulemda

    2014-01-01

    Full Text Available In the title compound, C14H10N4O6S, the indazole ring system is almost perpendicular to the tosyl ring, as indicated by the dihedral angle of 89.40 (9° between their planes. The dihedral angles between the indazole system and the nitro groups are 57.0 (3 and 31.9 (3°. In the crystal, molecules are linked by C—H...O interactions, forming chains running along [100].

  12. rac-2-(2-Amino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl-2-hydroxyindane-1,3-dione

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    Narsimha Reddy Penthala

    2009-08-01

    Full Text Available In the crystal of the title compound, C12H8N2O4S, molecules are linked into chains by a series of intermolecular O—H...O, N—H...O and N—H...N hydrogen bonds. The ninhydrin and aminothiazolidine units make a dihedral angle of 66.41 (3°. The crystal structure indicates the presence of equimolar R and S enantiomers in the crystal lattice, due to the presence of a chiral centre in the title compound.

  13. N,N′-Bis(4-aminobenzyloxalamide

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    Juan Saulo Gonzalez-Gonzalez

    2011-02-01

    Full Text Available In the title compound, C16H18N4O2, the two carbonyl groups are in an antiperiplanar conformation with an O=C—C=O torsion angle of 173.86 (17°. In the crystal, a pair of intermolecular N—H...O hydrogen bonds, forming an R22(10 ring motif, connect the molecules into an inversion dimer. The dimers are further linked by N—H...N and C—H...π interactions, forming a zigzag chain along the b axis.

  14. [(Z-O-Ethyl N-(4-nitrophenylthiocarbamato-κS](triethylphosphine-κPgold(I

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    Soo Yei Ho

    2009-11-01

    Full Text Available In the title compound, [Au(C9H9N2O3S(C6H15P], two virtually identical molecules comprise the asymmetric unit. These are connected by Au...Au [3.6796 (4 Å] and Au...S [3.6325 (18 and 3.5471 (18 Å] contacts, forming a dimeric aggregate. The presence of intramolecular Au...O contacts [2.993 (5 and 2.957 (5 Å] is responsible for the slight deviations from the ideal linear coordination environments about the AuI ions. The conformation about the central C=N double bond is Z. Supramolecular chains sustained by π–π [3.573 (4 Å] and C—H...π interactions are evident in the crystal structure. These are connected into layers via weak intermolecular C—H...O interactions involving the nitro-group O atoms.

  15. 2-[1-(1-Naphthyl-1H-1,2,3-triazol-4-yl]pyridine

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    Ulrich S. Schubert

    2009-05-01

    Full Text Available In the crystal structure of the title compound, C17H12N4, the angle between the naphthalene and 1H-1,2,3-triazole ring systems is 71.02 (4° and that between the pyridine and triazole rings is 8.30 (9°.

  16. 1,5-Dimethyl-2-phenyl-1H-pyrazol-3(2H-one–4,4′-(propane-2,2-diylbis[1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one] (1/1

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    Krzysztof Lyczko

    2013-01-01

    Full Text Available The asymmetric unit of the title compound, C11H12N2O·C25H28N4O2, contains two different molecules. The smaller is known as antipyrine [systematic name: 1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one] and the larger is built up from two antypirine molecules which are connected through a C atom of the pyrazolone ring to a central propanyl part [systematic name: 4,4′-(propane-2,2-diylbis[1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one]. Intramolecular C—H...O hydrogen bonds occur in the latter molecule. In the crystal, C—H...O hydrogen bonds link the molecules into a two-dimensional network parallel to (001.

  17. Synthesis, crystal structure determination and antiproliferative activity of novel 2-amino-4-aryl-4,10-dihydro[1,3,5]triazino[1,2- a]benzimidazoles

    Science.gov (United States)

    Hranjec, Marijana; Pavlović, Gordana; Karminski-Zamola, Grace

    2012-01-01

    This manuscript describes the synthesis of novel 2-amino-4-aryl-4,10-dihydro-[1,3,5]triazino[1,2- a]benzimidazoles as hydrochloride salts 4a-n and 5b which were prepared in the reaction of cyclocondensation between 2-guanidinobenzimidazole and versatile heteroaromatic aldehydes. Structures of all prepared compounds have been studied by using 1H and 13C NMR, IR and UV/Vis spectroscopy. The crystal and molecular structure of 4f was determined by X-ray diffraction on single crystals. The molecule of 2-amino-4-(4'-methylphenyl)-4,10-dihydro[1,3,5]triazino[1,2- a]benzimidazole hydrochloride 4f (C 16H 16N 5+·Cl -) exists in the solid state in one of the possible tautomeric forms, being protonated at the one of the nitrogen atoms of the 1,4-dihydrotriazine ring. The molecule is highly delocalized within the 4,10-dihydro[1,3,5]triazino[1,2- a]benzimidazole moiety with the highest deviation from the plane for the methine carbon atom and the protonated nitrogen atom of the 1,4-dihydrotriazine ring. The cations are joined via N-H⋯N hydrogen bonds into R22(8) centrosymmetric dimers. Cation dimers are further connected with Cl - ions via N-H⋯Cl and C-H⋯Cl hydrogen bonds into 2D chains spreading along the b axis. The obtained single-crystal X-ray structure determination unequivocally confirms tautomeric form of the compound present in the solid-state and can represent tantative pattern for other prepared compounds. All prepared compounds were tested on their antiproliferative activity in vitro on several human cancer cell lines. Compound 4m was the most active one (IC 50 ≈ 20 μM), while compounds 4d, 4f, 4k, 4l4m showed moderate, but non-selective, antiproliferative activity with IC 50 25-60 μM.

  18. 3-Benzyl-4-ethyl-1H-1,2,4-triazole-5(4H-thione

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    Zbigniew Karczmarzyk

    2013-02-01

    Full Text Available The title compound, C11H13N3S, exists in the 5-thioxo tautomeric form. The benzene ring exhibits disorder with a refined ratio of 0.77 (2:0.23 (2 for components A and B with a common bridgehead C atom. The 1,2,4-triazole ring is essentially planar, with a maximum deviation of 0.002 (3 Å for the benzyl-substituted C atom, and forms dihedral angles of 88.94 (18 and 86.56 (49° with the benzene rings of components A and B, respectively. The angle between the plane of the ethyl chain and the mean plane of 1,2,4-triazole ring is 88.55 (15° and this conformation is stabilized by an intramolecular C—H...S contact. In the crystal, pairs of N—H...S hydrogen bonds link molecules into inversion dimers. π–π interactions are observed between the triazole and benzene rings, with centroid–centroid separations of 3.547 (4 and 3.544 (12 Å for components A and B, and slippages of 0.49 (6 and 0.58 (15 Å, respectively.

  19. Ethane-1,2-diaminium 4,5-dichlorophthalate

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    Graham Smith

    2010-01-01

    Full Text Available In the structure of the title compound, C2H10N22+·C8H2Cl2O42−, the dications and dianions form hydrogen-bonded ribbon substructures which enclose conjoint cyclic R21(7, R12(7 and R42(8 associations and extend down the c-axis direction. These ribbons inter-associate down b, giving a two-dimensional sheet structure. In the dianions, one of the carboxylate groups is essentially coplanar with the benzene ring, while the other is normal to it [C—C—C—O torsion angles = 177.67 (12 and 81.94 (17°, respectively].

  20. Poly[dibromidobis[μ-1-(pyridin-4-ylmethyl-1H-1,2,4-triazole-κ2N:N′]cadmium

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    Xiu-Zhi Xu

    2011-02-01

    Full Text Available The title coordination polymer, [CdBr2(C8H8N42]n, arose from a layer-separated diffusion synthesis at room temperature. The title compound is isotypic with the I and Cl analogues. The Cd atom, located on an inversion center, is coordinated by two bromide ions and four N atoms (two from triazole rings and two from pyridyl rings in a distorted trans-CdBr2N4 octahedral arrangement. The bridging 1-(4-pyridylmethyl-1H-1,2,4-triazole ligands are twisted [dihedral angle between the triazole and pyridine rings = 72.56 (13°], affording a two-dimensional 44 sheet structure in the crystal.

  1. Crystal structures of (RS-N-[(1R,2S-2-benzyloxy-1-(2,6-dimethylphenylpropyl]-2-methylpropane-2-sulfinamide and (RS-N-[(1S,2R-2-benzyloxy-1-(2,4,6-trimethylphenylpropyl]-2-methylpropane-2-sulfinamide: two related protected 1,2-amino alcohols

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    Matthew R. Carbone

    2014-11-01

    Full Text Available The title compounds, C22H31NO2S, (1, and C23H33NO2S, (2, are related protected 1,2-amino alcohols. They differ in the substituents on the benzene ring, viz. 2,6-dimethylphenyl in (1 and 2,4,6-trimethylphenyl in (2. The plane of the phenyl ring is inclined to that of the benzene ring by 28.52 (7° in (1 and by 44.65 (19° in (2. In the crystal of (1, N—H...O=S and C—H...O=S hydrogen bonds link molecules, forming chains along [100], while in (2, similar hydrogen bonds link molecules into chains along [010]. The absolute structures of both compounds were determined by resonance scattering.

  2. Bis(3,5-di-tert-butyl-4H-1,2,4-triazol-4-amine-κN1(nitrato-κOsilver(I ethanol monosolvate monohydrate

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    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.

  3. 2,2,7-Trichloro-3,4-dihydronaphthalen-1(2H-one

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    Ben Capuano

    2009-09-01

    Full Text Available The title compound, C10H7Cl3O, obtained as a major byproduct from a classical Schmidt reaction. The cyclohexyl ring is distorted from a classical chair conformation, as observed for monocyclic analogues, presumably due to conjugation of the planar annulated benzo ring and the ketone group (r.m.s. deviation 0.024 Å. There are no significant intermolecular interactions.

  4. [(4S,5S-2,2-Dimethyl-1,3-dioxolane-4,5-diyl]bis[N-(thiophen-2-ylmethylidenemethanamine

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    Yan Jiang

    2012-02-01

    Full Text Available In the title compound, C17H20N2O2S2, the five-membered heterocycle exhibits an envelope conformation and the molecular chirality and configuration are well preserved from l-tartaric acid. The dihedral angle between the two thiophene rings is 17.0 (2°. In the crystal, molecules are linked by C—H...O and C—H...S hydrogen interactions, which are effective in the stabilization of the crystal structure.

  5. N,N′-(Ethane-1,2-diylbis(4-chlorobenzenesulfonamide

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    Mohammad T. M. Al-Dajani

    2011-09-01

    Full Text Available The title molecule, C14H14Cl2N2O4S2, lies on an inversion center. The molecule is twisted in the region of the sulfonamide group with a C—S—N—C torsion angle of −67.49 (16°. In the crystal, molecules are connected via intermolecular N—H...O and weak C—H...O hydrogen bonds, forming layers parallel to (100.

  6. 4-{3-[Hydroxy(phenylmethyl]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}benzenesulfonamide

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    Mehmet Akkurt

    2010-04-01

    Full Text Available In the title compound, C15H14N4O3S2, the hydroxy group is disordered over two positions with occupancies of 0.619 (5 and 0.381 (5. The benzene ring attached to the heterocycle makes a dihedral angle of 86.92 (9° with respect to the best plane through the five-membered ring. The crystal packing is stabilized by intermolecular O—H...O, N—H...S, N—H...N, C—H...O and C—H...N hydrogen bonds, and N—H...π and C—H...π interactions.

  7. Magnetic measurements and neutron diffraction study of the layered hybrid compounds Mn(C8H4O4)(H2O)2 and Mn2(OH)2(C8H4O4)

    International Nuclear Information System (INIS)

    Sibille, Romain; Mesbah, Adel; Mazet, Thomas; Malaman, Bernard; Capelli, Silvia; François, Michel

    2012-01-01

    Mn(C 8 H 4 O 4 )(H 2 O) 2 and Mn 2 (OH) 2 (C 8 H 4 O 4 ) layered organic–inorganic compounds based on manganese(II) and terephthalate molecules (C 8 H 4 O 4 2− ) have been studied by DC and AC magnetic measurements and powder neutron diffraction. The dihydrated compound behaves as a 3D antiferromagnet below 6.5 K. The temperature dependence of its χT product is typical of a 2D Heisenberg system and allows determining the in-plane exchange constant J≈−7.4 K through the carboxylate bridges. The magnetic structure confirms the in-plane nearest neighbor antiferromagnetic interactions and the 3D ordering. The hydroxide based compound also orders as a 3D antiferromagnet with a higher Néel temperature (38.5 K). Its magnetic structure is described from two antiferromagnetically coupled ferromagnetic sublattices, in relation with the two independent metallic sites. The isothermal magnetization data at 2 K are consistent with the antiferromagnetic ground-state of these compounds. However, in both cases, a slope change points to field-induced modification of the magnetic structure. - Graphical abstract: The macroscopic magnetic properties and magnetic structures of two metal-organic frameworks based on manganese (II) and terephthalate molecules are presented. Highlights: ► Magnetic study of Mn(C 8 H 4 O 4 )(H 2 O) 2 and Mn 2 (OH) 2 (C 8 H 4 O 4 ). ► Two compounds with common features (interlayer linker/distance, S=5/2 spin). ► Magnetic measurements quantitatively analyzed to deduce exchange constants. ► Magnetic structures determined from neutron powder diffraction experiments.

  8. 7-Chloro-11a-phenyl-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11-dione

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    Vahan Martirosyan

    2008-03-01

    Full Text Available The title compound, C18H15ClN2O2, is a potential human immunodeficiency virus type-1 (HIV-1 non-nucleoside reverse transcriptase inhibitor. The pyrrolidine ring adopts an envelope and the diazepine ring a boat conformation. In the crystal structure, two isomers (R and S form centrosymmetric dimers via N—H...O hydrogen bonds.

  9. (3-Methylbenzonitrile-1κN-cis-tetrakis(μ-N-phenylacetamidato-1:2κ4N:O;1:2κ4O:N-dirhodium(II(Rh—Rh

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    Cassandra T. Eagle

    2014-08-01

    Full Text Available The complex molecule of the title compound, [Rh2{N(C6H5COCH3}4(NCC7H7], has crystallographically-imposed mirror symmetry. The four acetamide ligands bridging the dirhodium core are arranged in a 2,2-cis manner with two N atoms and two O atoms coordinating to the unique RhII atom cis to one another. The Neq—Rh—Rh—Oeq torsion angles on the acetamide bridge are 0.75 (7 and 1.99 (9°. The axial nitrile ligand completes the distorted octahedral coordination sphere of one RhII atom and shows a nonlinear coordination, with an Rh—N—C bond angle of 162.8 (5°; the N—C bond length is 1.154 (7 Å.

  10. Upper limits to the reaction rate coefficients of C(n)(-) and C(n)H(-) (n = 2, 4, 6) with molecular hydrogen.

    Science.gov (United States)

    Endres, Eric S; Lakhmanskaya, Olga; Hauser, Daniel; Huber, Stefan E; Best, Thorsten; Kumar, Sunil S; Probst, Michael; Wester, Roland

    2014-08-21

    In the interstellar medium (ISM) ion–molecule reactions play a key role in forming complex molecules. Since 2006, after the radioastronomical discovery of the first of by now six interstellar anions, interest has grown in understanding the formation and destruction pathways of negative ions in the ISM. Experiments have focused on reactions and photodetachment of the identified negatively charged ions. Hints were found that the reactions of CnH(–) with H2 may proceed with a low (rate [Eichelberger, B.; et al. Astrophys. J. 2007, 667, 1283]. Because of the high abundance of molecular hydrogen in the ISM, a precise knowledge of the reaction rate is needed for a better understanding of the low-temperature chemistry in the ISM. A suitable tool to analyze rare reactions is the 22-pole radiofrequency ion trap. Here, we report on reaction rates for Cn(–) and CnH(–) (n = 2, 4, 6) with buffer gas temperatures of H2 at 12 and 300 K. Our experiments show the absence of these reactions with an upper limit to the rate coefficients between 4 × 10(–16) and 5 × 10(–15) cm(3) s(–1), except for the case of C2(–), which does react with a finite rate with H2 at low temperatures. For the cases of C2H(–) and C4H(–), the experimental results were confirmed with quantum chemical calculations. In addition, the possible influence of a residual reactivity on the abundance of C4H(–) and C6H(–) in the ISM were estimated on the basis of a gas-phase chemical model based on the KIDA database. We found that the simulated ion abundances are already unaffected if reaction rate coefficients with H2 were below 10(–14) cm(3) s(–1).

  11. mer-Bis[3,5-difluoro-2-(2-pyridylphenyl-κ2C1,N]{5-(2-pyridyl-κN-3-[3-(4-vinylbenzyloxyphenyl]-1,2,4-triazol-1-ido}iridium(III methanol solvate

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    Peter G. Jones

    2010-01-01

    Full Text Available In the title compound, [Ir(C11H6F2N2(C22H17N4O]·CH3OH, the coordination at iridium is essentially octahedral, but with distortions associated with the bite angles of the ligands [76.25 (9–80.71 (12°] and the differing trans influences of C and N ligands [Ir—N = 2.04 Å (average trans to N but 2.14 Å trans to C]. All three bidentate ligands have coordinating ring systems that are almost coplanar [interplanar angles = 1.7 (1–3.8 (2°]. The vinylbenzyl group is disordered over two positions with occupations of 0.653 (4 and 0.347 (4. The methanol solvent molecule is involved in a classical O—H...N hydrogen bond to a triazole N atom.

  12. Bis(1,10-phenanthroline-κ2N,N′(sulfato-κ2O,O′cobalt(II butane-2,3-diol monosolvate

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    Shi-Juan Wang

    2011-04-01

    Full Text Available In the title compound, [Co(SO4(C12H8N22]·C4H10O2, the Co2+ ion has a distorted octahedral coordination environment composed of four N atoms from two chelating 1,10-phenanthroline ligands and two O atoms from an O,O′-bidentate sulfate anion. The dihedral angle between the two chelating N2C2 groups is 83.48 (1°. The Co2+ ion, the S atom and the mid-point of the central C—C bond of the butane-2,3-diol solvent molecule are situated on twofold rotation axes. The molecules of the complex and the solvent molecules are held together by pairs of symmetry-related O—H...O hydrogen bonds with the uncoordinated O atoms of the sulfate ions as acceptors. The solvent molecule is disordered over two sets of sites with site occupancies of 0.40 and 0.60.

  13. 5-Imino-3,4-diphenyl-1H-pyrrol-2-one

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    Evgeny Bulatov

    2014-02-01

    Full Text Available The title compound, C16H12N2O, exists in the crystalline state as the 5-imino-3,4-diphenyl-1H-pyrrol-2-one tautomer. The dihedral angles between the pyrrole and phenyl rings are 35.3 (2 and 55.3 (2°. In the crystal, inversion dimers linked by pairs of N—H...N hydrogen bonds generate a graph-set motif of R22(8 via N—H...N hydrogen bonds.

  14. (E-2-(4-Chlorophenoxy-N′-(pyridin-4-ylmethylideneacetohydrazide

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    Xiao-jin Rao

    2013-01-01

    Full Text Available In the title compound, C14H12ClN3O2, the acylhydrazone base [C(=O—N—N=C] is essentially planar, with an r.m.s. deviation of 0.0095 Å, and makes a dihedral angle of 12.52 (10°with the pyridine ring. In the crystal, molecules are linked via pairs of N—H...O hydrogen bonds, forming inversion dimers with an R22(8 graph-set motif. The dimers are linked via C—H...π interactions forming chains along [101].

  15. Microwave assistant synthesis, crystal structure and biological activity of a 1,2,4-triazole compound

    International Nuclear Information System (INIS)

    Ke, W.; Sun, N.B.

    2013-01-01

    The title compound (C/sub 17/H/sub 14/F/sub 2/N/sub 4/SO) were synthesized and recrystallized from CH/sub 3/CN. The compound was characterized by 1h-nmr, ftir, ms, hrms and x-ray diffraction. the compound crystallized in the monoclinic space group c2/c with a = 27.532(6), b 8.9596(18), c 14.609(3) alpha = 90, beta = 112.59(3), lambda =90 degree, gamma = 3327.1(12) alpha 3, z = 8 and r = 0.0327 for 2596 observed reflections with 1 > 2 (i). x-ray analysis reveals that not only intermolecular N-H-N interactions, but also C-H Pie stacking interactions exist in the adjacent molecules. The biological activities results showed that it exhibited significant herbicidal activity towards brassica napus. (author)

  16. N,N,N,N′,N′,N′-Hexakis(2-hydroxyethylbutane-1,4-diaminium bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolato-κ2S4,S5zincate

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    Xiulan Zhang

    2013-07-01

    Full Text Available In the asymmetric unit of the title compound, (C16H38N2O6[Zn(C3S52], two independent cations lie across inversion centers. In one of the cations, the three symmetry-unique O—H groups are disordered over two sets of sites with refined occupancy ratios of 0.701 (9:0.299 (9, 0.671 (8:0.329 (8 and 0.566 (7:0.434 (7. In the anion, the ZnII ion is coordinated in a distorted tetrahedral environment by four S atoms of two chelating 1,3-dithiole-2-thione-4,5-dithiolato ligands. The dihedral angle between the mean planes [maximun deviations = 0.022 (3 and 0.0656 (6 Å] of the two ligands is 87.76 (3°. An intamolecular O—H...O hydrogen bond occurs in the disordered cation. In the crystal, O—H...O and O—H...S hydrogen bonds link the components into a two-dimensional network parallel to (0-11.

  17. Crystal structure of 2-[(3aS,6R-3,3,6-trimethyl-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]thiazol-4(5H-one

    Directory of Open Access Journals (Sweden)

    Abdellah N'ait Ousidi

    2016-03-01

    Full Text Available The title compound, C13H19N3OS, is a new thiazolidin-4-one derivative prepared and isolated as the pure (3aS,6R-diastereisomer from (R-thiosemicarbazone pulegone. It crystallized with two independent molecules (A and B in the asymmetric unit. The compound is composed of a hexhydroindazole ring system (viz. a five-membered dihydropyrazole ring fused to a cyclohexyl ring with a thiazole-4-one ring system attached to one of the pyrazole N atoms (at position 2. The overall geometry of the two molecules differs slightly, with the mean planes of the pyrazole and thiazole rings being inclined to one another by 10.4 (1° in molecule A and 0.9 (1° in molecule B. In the crystal, the A and B molecules are linked via C—H...O hydrogen bonds, forming slabs parallel to the ab plane. There are C—H...π interactions present within the layers, and between the layers, so forming a three-dimensional structure.

  18. 6-Bromo-1,3-di-2-propynyl-1H-imidazo[4,5-b]pyridin-2(3H-one

    Directory of Open Access Journals (Sweden)

    S. Dahmani

    2010-04-01

    Full Text Available The room-temperature reaction of propargyl bromide and 6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one in dimethylformamide yields the title compound, C12H8BrN3O, which features nitrogen-bound propynyl substituents. The imidazopyridine fused ring is almost planar (r.m.s. deviation = 0.011 Å; the propynyl chains point in opposite directions relative to the fused ring. One acetylenic H atom is hydrogen bonded to the carbonyl O atom of an inversion-related molecule, forming a dimer; adjacent dimers are linked by a second acetylene–pyridine C—H...N interaction, forming a layer motif.

  19. Bis(1H-imidazole-κN3bis(1-naphthaleneacetato-κ2O,O′cadmium(II

    Directory of Open Access Journals (Sweden)

    Hong-Mian Wu

    2008-05-01

    Full Text Available In the mononuclear title compound, [Cd(C12H9O22(C3H4N22], the CdII centre has a distorted octahedral coordination geometry defined by four O atoms from two naphthaleneacetate ligands and two N atoms from two imidazole ligands. The molecules are linked by N—H...O hydrogen bonds, forming a layer network.

  20. {μ-2-[4-(1,3-Benzothiazol-2-ylphenyl]-2-azapropane-1,3-dithiolato-κ4S,S′:S,S′}bis[tricarbonyliron(I

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    Da-yong Jiang

    2012-03-01

    Full Text Available The title compound, [Fe2(C15H12N2S3(CO6], was prepared as an azadithiolatodiiron model for the active site of [FeFe]-hydrogenase. The Fe2S2 core adopts a butterfly shape, with each metal having a pseudo square-pyramidal geometry. The N-substituted azadithiolate is μ2-κ4S,S′:S,S′-coordinated to the Fe(CO3 moieties to form two fused six-membered rings with different conformations. The sum of the C—N—C angles around the N atom [356.85 (15°] indicates a flattening of the trigonal–pyramidal geometry about the N atom and an increase in the degree of sp2-hybridization.

  1. N,N′-(Ethane-1,2-diyldibenzenecarbothioamide

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    Masayuki Nagasawa

    2014-05-01

    Full Text Available The title compound, C16H16N2S2, adopts a gauche+–gauche+–gauche+ (g+g+g+ conformation in the NH—CH2—CH2—NH bond sequence. In the crystal, molecules are connected by pairs of N—H...S=C hydrogen bonds and C—H...π interactions, forming a tape structure along the c-axis direction.

  2. Bromidotetra?kis?(1H-2-ethyl-5-methyl?imidazole-?N 3)copper(II) bromide

    OpenAIRE

    Godlewska, Sylwia; Baranowska, Katarzyna; Socha, Joanna; Do??ga, Anna

    2011-01-01

    The CuII ion in the title compound, [CuBr(C6H10N2)4]Br, is coordinated in a square-based-pyramidal geometry by the N atoms of four imidazole ligands and a bromide anion in the apical site. Both the CuII and Br− atoms lie on a crystallographic fourfold axis. In the crystal, the [CuBr(C6H10N2)4]+ complex cations are linked to the uncoordinated Br− anions (site symmetry overline{4}) by N—H...Br hydrogen bonds, generating a three-dimensional network. The ethyl group ...

  3. Polymeric anionic networks using dibromine as a crosslinker; the preparation and crystal structure of [(C4H9)4N]2[Pt2Br10].(Br2)7 and [(C4H9)4N]2[PtBr4Cl2].(Br2)6.

    Science.gov (United States)

    Berkei, Michael; Bickley, Jamie F; Heaton, Brian T; Steiner, Alexander

    2002-09-21

    The reaction of M[PtX3(CO)] (M+ = [(C4H9)4N]+, X = Br, Cl) with an excess of Br2 gives the new platinum(IV) salts, [(C4H9)4N]2[Pt2Br10].(Br2)7, 1, and [(C4H9)4N]2[PtBr4Cl2].(Br2)6, 2, which, in the solid state, contain strong Br Br interactions resulting in the formation of polymeric networks; they could provide useful solid storage reservoirs for elemental bromine.

  4. 13-Hydroxy-4,16-dimethyl-4,16-diazapentacyclo[12.3.1.01,5.05,13.07,12]octadeca-7(12,8,10-triene-6,18-dione

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    K. Gurunathan

    2009-05-01

    Full Text Available In the title compound, C18H20N2O3, the N-methylpiperidone ring adopts a chair conformation. The pyrrolidine ring and the five-membered cyclopentane rings adopt envelope conformations. The five-membered ring of the ninhydrin system adopts an envelope conformation with the central C atom deviating by 0.217 (1Å from the mean plane through the other atoms. The molecular packing is characterized by intermolecular C—H...O and intramolecular C—H...O and O—H...N interactions.

  5. Synthesis, characterization, electrochemical investigation and antioxidant activities of a new hybrid cyclohexaphosphate: Cu1.5Li(C2H10N2)P6O18·7H2O

    Science.gov (United States)

    Sleymi, Samira; Lahbib, Karima; Rahmouni, Nihed; Rzaigui, Mohamed; Besbes-Hentati, Salma; Abid, Sonia

    2017-09-01

    A new organic-inorganic hybrid transition metal phosphate, Cu1.5Li(C2H10N2)P6O18·7H2O, has been prepared and characterized by X-ray diffraction, spectroscopy (infrared, Raman, diffuse reflectance and UV-Vis) and thermal analysis (TG). In addition, its electrochemical behaviors, as well as its antioxidant and antibacterial activities, have been investigated. Its structure is built up by the alternate linkages between copper and phosphate polyhedra, forming puckered layers with intersecting 12-membered rings, in which the ethylenediammonium cations reside. This compound is the first framework structure constructed from cyclohexaphosphates and three distinct copper cations. Cyclic voltammetry study in an acetonitrile solution reveals the facile anodic oxidation of its organic part on a platinum disk and a progressive growing of a thin film, though the repetitive cycling of potential. The title compound was tested for its in vitro antioxidant activities by 1,1-diphenyl-2-picrylhydrazyl (DPPH), 2,2‧-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS), Ferrous chelating ability (FIC) and Ferric Reducing Power (FRP) methods. The antioxidant activity of Cu1.5Li(C2H10N2)P6O18·7H2O was analyzed simultaneously with its antibacterial capacity against Escherichia coli, Salmonella typhimurium, Staphylococus aureus, Enterococcus feacium, Streptococcus agalactiae and Candida albicans. The tested compound showed significant antioxidant activities with low antibacterial properties.

  6. rac-6-Hydroxy-4-(4-nitrophenyl-5-(2-thienylcarbonyl-6-(trifluoromethyl-3,4,5,6-tetrahydropyrimidin-2(1H-one monohydrate

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    Jian-Li Zhang

    2010-11-01

    Full Text Available The title compound, C16H12F3N3O5S·H2O, was prepared by reaction of 4-nitrobenzaldehyde, 4,4,4-trifluoro-1-(thiophen-2-ylbutane-1,3-dione and urea. The asymmetric unit contains two independent molecules, with essentially identical geometries and conformations. The dihydropyrimidine rings adopt a half-chair conformation. The dihedral angles between the benzene ring and the thiophene ring are 54.82 (8 and 58.72 (8° in the two molecules. The molecular conformation of one of the molecules is stabilized by two intramolecular O—H...O hydrogen bonds, generating an S(6 ring. The crystal structure is stabilized by intermolecular O—H...O and N—H...O hydrogen bonds.

  7. Bis(1,10-phenanthroline-κ2N,N′(sulfato-κ2O,O′cobalt(II propane-1,3-diol solvate

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    Kai-Long Zhong

    2010-03-01

    Full Text Available The title compound, [Co(SO4(C12H8N22]·C3H8O2, was obtained unexpectedly as a by-product during an attempt to synthesize a mixed-ligand complex of CoII with 1,10-phenanthroline (phen and melamine via a solvothermal reaction. The CoII metal ions are in a distorted octahedral coordination environment formed by four N atoms from two chelating phen ligands and two O atoms from a bidentate sulfate ligand. The two chelating N2C2 groups are almost perpendicular to each other [dihedral angle = 80.06 (8°]. A twofold rotation axis passes through the Co and S atoms, and also through the central C atom of the propane-1,3-diol solvent molecule. Intermolecular O—H...O hydrogen bonds help to stabilize the structure.

  8. 10a-Hydroxy-9-(4-methoxyphenyl-3,4,5,6,7,8a,9,10a-octahydro-1H-xanthene-1,8(2H-dione

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    Hoong-Kun Fun

    2012-08-01

    Full Text Available In the title compound, C20H22O5, the tetrahydropyran, cyclohexene and cyclohexane rings of the xanthene ring system adopt half-chair, half-boat and chair conformations, respectively. The mean plane of the four roughly planar atoms of the tetrahydropyran ring (r.m.s. deviation = 0.111 Å forms a dihedral angle of 82.91 (4° with the methoxybenzene group. In the crystal, molecules are linked via O—H...O and C—H...O hydrogen bonds into sheets lying parallel to the ac plane. The crystal is further consolidated by weak C—H...π interactions.

  9. Synthesis, structure and magnetic behavior of a new three-dimensional Manganese phosphite-oxalate: [C2N2H10][Mn2II(OH2)2(HPO3)2(C2O4)

    International Nuclear Information System (INIS)

    Ramaswamy, Padmini; Mandal, Sukhendu; Natarajan, Srinivasan

    2009-01-01

    A novel manganese phosphite-oxalate, [C 2 N 2 H 10 ][Mn 2 II (OH 2 ) 2 (HPO 3 ) 2 (C 2 O 4 )] has been hydothermally synthesized and its structure determined by single-crystal X-ray diffraction. The structure consists of neutral manganese phosphite layers, [Mn(HPO 3 )] ∞ , formed by MnO 6 octahedra and HPO 3 units, cross-linked by the oxalate moieties. The organic cations occupy the middle of the 8-membered one-dimensional channels. Magnetic studies indicate weak antiferromagnetic interactions between the Mn 2+ ions. - Abstract: A new antiferromagnetic three-dimensional inorganic-organic hybrid compound, [C 2 N 2 H 10 ][Mn 2 II (OH 2 ) 2 (HPO 3 ) 2 (C 2 O 4 )] has been prepared hydrothermally. The compound has neutral manganese layers pillared by oxalate units. The neutral manganese layers are shown here. Display Omitted

  10. Cross-Dehydrogenative Coupling Reactions Between P(O)-H and X-H (X = S, N, O, P) Bonds.

    Science.gov (United States)

    Hosseinian, Akram; Farshbaf, Sepideh; Fekri, Leila Zare; Nikpassand, Mohammad; Vessally, Esmail

    2018-05-26

    P(O)-X (X = S, N, O, P) bond-containing compounds have extensive application in medicinal chemistry, agrochemistry, and material chemistry. These useful organophosphorus compounds also have many applications in organic synthesis. In light of the importance of titled compounds, there is continuing interest in the development of synthetic methods for P(O)-X bonds construction. In the last 4 years, the direct coupling reaction of P(O)-H compounds with thiols, alcohols, and amines/amides has received much attention because of the atom-economic character. This review aims to give an overview of new developments in cross-dehydrogenative coupling reactions between P(O)-H and X-H (X = S, N, O, P) bonds, with special emphasis on the mechanistic aspects of the reactions.

  11. 5-tert-Butyl 3-ethyl 1-isopropyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate

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    Huan-Mei Guo

    2011-12-01

    Full Text Available In the title compound, C17H27N3O4, the six-membered ring adopts a half-chair conformation with the N atom and the adjacent methylene C atom displaced by −0.391 (2 and 0.358 (2 Å, respectively, from the plane of the other four atoms. In the crystal, molecules are linked by weak C—H...O interactions.

  12. 10-[1,1-Dichloro-4-(trimethylsilylbut-1-en-3-yn-2-yl]-10H-phenothiazine

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    Satoru Umezono

    2018-02-01

    Full Text Available The title compound, C19H17Cl2NSSi, is an enamine derivative, in which the N atom adopts a shallow trigonal–pyramidal geometry [displacement from the plane of its attached C atoms = 0.1383 (18 Å]. The dihedral angle between the plane through the three amino carbon atoms and the vinyl group is 89.47 (7°. The phenothiazine unit has a butterfly structure and the central six-membered ring adopts a boat conformation. The fold angle between the benzene rings is 28.52 (7°. The crystal structure features weak Csp3—H...Cl hydrogen bonds, H...S contacts and π–π stacking interactions between phenothiazine units.

  13. 1,8-Dihydroxy-2,4,5,7-tetranitro-9,10-anthraquinone

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    Mahsa Armaghan

    2010-05-01

    Full Text Available The ring system in the title compound, C14H4N4O12, is essentially planar (r.m.s. deviation of the carbon atoms = 0.085 Å; the two hydroxy groups form intramolecular hydrogen bonds to the same carbonyl O atom. The nitro groups are twisted with respect to the mean plane of the ring system by 74.3 (1 (1-nitro, 42.3 (3 (3-nitro, 45.7 (3 (6-nitro and 66.9 (1° (8-nitro.

  14. Tris(propane-1,2-diamine-κ2N,N′nickel(II tetracyanidonickelate(II

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    Juraj Černák

    2008-02-01

    Full Text Available The title compound, [Ni(C3H10N23][Ni(CN4], is built up of [Ni(pn3]2+ cations (pn is 1,2-diaminopropane and [Ni(CN4]2− anions. Both NiII atoms in the cation and the anion lie on a mirror plane. The respective ions interact through Coulombic forces and through a complex network of hydrogen bonds. Extended disorder associated with the cation has been resolved. The occupancies of the respective disordered positions are 0.4:0.4:0.2.

  15. Crystal structure of an unknown solvate of (piperazine-κN{5,10,15,20-tetrakis[4-(benzoyloxyphenyl]porphyrinato-κ4N}zinc

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    Soumaya Nasri

    2016-07-01

    Full Text Available The title compound, [Zn(C72H44N4O8(C4H10N2] or [Zn(TPBP(pipz] (where TPBP and pipz are 5,10,15,20-tetrakis[4-(benzoyloxyphenyl]porphyrinato and piperazine ligands respectively, features a distorted square-pyramidal coordination geometry about the central ZnII atom. This central atom is chelated by the four N atoms of the porphyrinate anion and further coordinated by a nitrogen atom of the piperazine axial ligand, which adopts a chair confirmation. The average Zn—N(pyrrole bond length is 2.078 (7 Å and the Zn— N(pipz bond length is 2.1274 (19 Å. The zinc cation is displaced by 0.4365 (4 Å from the N4C20 mean plane of the porphyrinate anion toward the piperazine axial ligand. This porphyrinate macrocycle exhibits major saddle and moderate ruffling deformations. In the crystal, the supramolecular structure is made by parallel pairs of layers along (100, with an interlayer distance of 4.100 Å while the distance between two pairs of layers is 4.047 Å. A region of electron density was treated with the SQUEEZE [Spek (2015. Acta Cryst. C71, 9–18] procedure in PLATON following unsuccessful attempts to model it as being part of disordered n-hexane solvent and water molecules. The given chemical formula and other crystal data do not take into account these solvent molecules.

  16. Crystal structure of [butane-2,3-dione bis(4-methylthiosemicarbazonato-κ4S,N1,N1′,S′](pyridine-κNzinc(II

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    Oliver C. Brown

    2015-11-01

    Full Text Available In the structure of the title complex, [Zn(C8H14N6S2(C5H5N], the ZnII ion has a pseudo-square-pyramidal coordination environment and is displaced by 0.490 Å from the plane of best fit defined by the bis(thiosemicarbazonate N2S2 donor atoms. Chains sustained by intermolecular N—H...N and N—H...S hydrogen-bonding interactions extend parallel to [10-1].

  17. Synthesis and anti-HIV activity of novel 3-substituted phenyl-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]isoxazole analogues.

    Science.gov (United States)

    Ali, Mohamed A; Ismail, Rusli; Choon, Tan S; Yoon, Yeong K; Wei, Ang C; Pandian, Suresh; Samy, Jeyabalan G; De Clercq, Eric; Pannecouque, Christophe

    2011-01-01

    A series of novel 3-(substituted phenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]isoxazole analogues were synthesized by the reaction of 5,6-dimethoxy-2-[(E)-1-phenylmethylidene]-1-indanone with hydroxylamine hydrochloride. The title compounds were tested for their in vitro anti-HIV activity. Among the compounds, (4g) showed a promising anti-HIV activity in the in vitro testing against IIIB and ROD strains. The IC50 of both IIIB and ROD were found to be 9.05 microM and > 125 microM, respectively.

  18. Crystal structure of 2-methylamino-4-(6-methyl-4-oxo-4H-chromen-3-yl-3-nitropyrano[3,2-c]chromen-5(4H-one with an unknown solvate

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    Rajamani Raja

    2015-09-01

    Full Text Available In the title compound, C23H16N2O7, the mean planes of the two chromene units (r.m.s. deviations = 0.031 and 0.064 Å are almost normal to one another with a dihedral angle of 85.59 (6°. The central six-membered pyran ring has a distorted envelope conformation, with the methine C atom at the flap. There is an intramolecular N—H...O hydrogen bond, which generates an S(6 ring motif. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with an R22(12 ring motif. The dimers are linked by pairs of C—H...O hydrogen bonds, enclosing R22(6 ring motifs, forming zigzag chains along [001]. The chains are linked by a second pair of C—H...O hydrogen bonds, forming slabs parallel to (110. Within the slabs there are C—H...π interactions present. A region of disordered electron density was treated with the SQUEEZE procedure in PLATON [Spek (2015. Acta Cryst. C71, 9–18] following unsuccessful attempts to model it as plausible solvent molecule(s. The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s.

  19. Crystal structure of 4-allylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine

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    Mohammed El Fal

    2014-09-01

    Full Text Available In the title compound, C8H8N4S, the pyrazolo[3,4-d]pyrimidine ring system is essentially planar, with a maximum deviation from the mean plane of 0.025 (3 Å. The allyl group is disordered over two sites in a 0.512 (6:0.488 (6 ratio. In the crystal, molecules are linked by pairs of N—H...N hydrogen bonds, forming inversion dimers with an R22(8 graph-set motif.

  20. N-(2-Methylphenyl-1,2-benzoselenazol-3(2H-one

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    Xu Zhu

    2013-10-01

    Full Text Available In the title Ebselen [systematic name: (2-phenyl-1,2-benzoisoselenazol-3-(2H-one] analogue, C14H11NOSe, the benzisoselenazolyl moiety (r.m.s. deviation = 0.0209 Å is nearly perpendicular to the N-arenyl ring, making a dihedral angle of 78.15 (11°. In the crystal, molecules are linked by C—H...O and Se...O interactions into chains along the c-axis direction. The Se...O distance [2.733 (3 Å] is longer than that in Ebselen (2.571 (3 Å].

  1. Crystal structure of 4-fluoro-N-[2-(4-fluoro-benzo-yl)hydra-zine-1-carbono-thio-yl]benzamide.

    Science.gov (United States)

    Firdausiah, Syadza; Salleh Huddin, Ameera Aqeela; Hasbullah, Siti Aishah; Yamin, Bohari M; Yusoff, Siti Fairus M

    2014-09-01

    In the title compound, C15H11F2N3O2S, the dihedral angle between the fluoro-benzene rings is 88.43 (10)° and that between the central semithiocarbazide grouping is 47.00 (11)°. The dihedral angle between the amide group and attached fluoro-benzene ring is 50.52 (11)°; the equivalent angle between the carbonyl-thio-amide group and its attached ring is 12.98 (10)°. The major twists in the mol-ecule occur about the C-N-N-C bonds [torsion angle = -138.7 (2)°] and the Car-Car-C-N (ar = aromatic) bonds [-132.0 (2)°]. An intra-molecular N-H⋯O hydrogen bond occurs, which generates an S(6) ring. In the crystal, the mol-ecules are linked by N-H⋯O and N-H⋯S hydrogen bonds, generating (001) sheets. Weak C-H⋯O and C-H⋯F inter-actions are also observed.

  2. 5-Imino-3,4-diphenyl-1H-pyrrol-2-one

    Science.gov (United States)

    Bulatov, Evgeny; Chulkova, Tatiana; Haukka, Matti

    2014-01-01

    The title compound, C16H12N2O, exists in the crystalline state as the 5-imino-3,4-di­phenyl­-1H-pyrrol-2-one tautomer. The dihedral angles between the pyrrole and phenyl rings are 35.3 (2) and 55.3 (2)°. In the crystal, inversion dimers linked by pairs of N—H⋯N hydrogen bonds generate a graph-set motif of R 2 2(8) via N—H⋯N hydrogen bonds. PMID:24764881

  3. Diaquabis(4-chlorobenzoato-κObis(N,N-diethylnicotinamide-κN1manganese(II

    Directory of Open Access Journals (Sweden)

    Hacali Necefoğlu

    2008-03-01

    Full Text Available The title compound, [Mn(C7H4ClO22(C10H14N2O2(H2O2], is a monomeric complex with the MnII atom lying on an inversion center. It contains two 4-chlorobenzoate and two diethylnicotinamide ligands and two water molecules, all of which are monodentate. The four O atoms in the equatorial plane around the Mn atom form a slightly distorted square-planar arrangement, while the distorted octahedral geometry is completed by two N atoms in the axial positions. In the crystal structure, O—H...O hydrogen bonds link the molecules into an infinite chain.

  4. Crystal structures of N-(4-chlorophenyl-2-[(4,6-diaminopyrimidin-2-ylsulfanyl]acetamide and N-(3-chlorophenyl-2-[(4,6-diaminopyrimidin-2-ylsulfanyl]acetamide

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    S. Subasri

    2017-04-01

    Full Text Available The title compounds, C12H12ClN5OS, (I, and C12H12ClN5OS, (II, are 2-[(diaminopyrimidin-2-ylsulfanyl]acetamides. Compound (II, crystallizes with two independent molecules (A and B in the asymmetric unit. In each of the molecules, in both (I and (II, an intramolecular N—H...N hydrogen bond forms an S(7 ring motif. The pyrimidine ring is inclined to the benzene ring by 42.25 (14° in (I, and by 59.70 (16 and 62.18 (15° in molecules A and B, respectively, of compound (II. In the crystal of (I, molecules are linked by pairs of N—H...N hydrogen bonds, forming inversion dimers with an R22(8 ring motif. The dimers are linked via bifurcated N—H...O and C—H...O hydrogen bonds, forming corrugated layers parallel to the ac plane. In the crystal of (II, the A molecules are linked through N—H...O and N—H...Cl hydrogen bonds, forming layers parallel to (100. The B molecules are also linked by N—H...O and N—H...Cl hydrogen bonds, also forming layers parallel to (100. The parallel layers of A and B molecules are linked via N—H...N hydrogen bonds, forming a three-dimensional structure.

  5. cyclo-Tetrakis(μ-3-acetyl-4-methyl-1H-pyrazole-5-carboxylato-κ4N2,O3:N1,O5tetrakis[aquacopper(II] tetradecahydrate

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    Sergey Malinkin

    2011-09-01

    Full Text Available The title compound, [Cu4(C7H6N2O34(H2O4]·14H2O, a tetranuclear [2 × 2] grid-type complex with S4 symmetry, contains four CuII atoms which are bridged by four pyrazolecarboxylate ligand anions and are additionally bonded to a water molecule. Each CuII atom is coordinated by two O atoms of the carboxylate and acetyl groups, two pyrazole N atoms of doubly deprotonated 3-acetyl-4-methyl-1H-pyrazole-5-carboxylic acid and one O atom of a water molecule. The geometry at each CuII atom is distorted square-pyramidal, with the two N and two O atoms in the equatorial plane and O atoms in the axial positions. O—H...O hydrogen-bonding interactions additionally stabilize the structure. One of the uncoordinated water molecules shows half-occupancy.

  6. catena-Poly[[[tetraaquazinc(II]-μ-4,4′-bipyridine-κ2N:N′] benzene-1,4-dicarboxylate

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    Ming-Bo Ruan

    2009-07-01

    Full Text Available In the title compound, {[Zn(C10H8N2(H2O4](C8H4O4}n, the ZnII atoms, lying on a twofold rotation axis, are bridged by 4,4′-bipyridine ligands, resulting in a linear chain along the b axis. In the chain, the ZnII atom adopts a slightly distorted octahedral coordination geometry involving four water molecules at the equatorial positions. The noncoordinated benzene-1,4-dicarboxylate anion, which is also located on a twofold rotation axis, bridges adjacent chains through O—H...O hydrogen bonds, forming a three-dimensional supramolecular network.

  7. N-(4-Methoxyphenyl-4-methylbenzenesulfonamide

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    Islam Ullah Khan

    2011-01-01

    Full Text Available In the title compound, C14H15NO3S, the dihedral angle between the aromatic rings is 59.39 (14° and the C—S—N—C torsion angle is −71.4 (2°. In the crystal, a supramolecular chain running along the b axis with a C(4 graph set is formed via N—H...O hydrogen bonds.

  8. Diaquabis[2,6-bis(4H-1,2,4-triazol-4-ylpyridine-κN2]bis(selenocyanato-κNcobalt(II

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    Yuan-Yuan Liu

    2012-08-01

    Full Text Available In the title compound, [Co(NCSe2(C9H7N72(H2O2], the Co2+ cation is coordinated by two selenocyanate anions, two 2,6-bis(4H-1,2,4-triazol-4-ylpyridine ligands and two water molecules within a slightly distorted N4O2 octahedron. The asymmetric unit consists of one Co2+ cation, which is located on a center of inversion, as well as one selenocyanate anion, one 2,6-bis(4H-1,2,4-triazol-4-ylpyridine ligand and one water molecule in general positions. Intermolecular O—H...N hydrogen bonds join the complex molecules into layers parallel to the bc plane. The layers are linked by C—H...N and C—H...Se hydrogen bonds into a three-dimensional supramolecular architecture.

  9. (4bS,8aS-1-Isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl acetate

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    Radouane Oubabi

    2014-03-01

    Full Text Available The hemisynthesis of the title compound, C22H32O2, was carried out through direct acetylation reaction of the naturally occurring diterpene totarol [systematic name: (4bS,8aS-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol]. The molecule is built up from three fused six membered rings, one saturated and two unsaturated. The central unsaturated ring has a half-chair conformation, whereas the other unsaturated ring displays a chair conformation. The absolute configuration is deduced from the chemical pathway. The value of the Hooft parameter [−0.10 (6] allowed this absolute configuration to be confirmed.

  10. (3R,5S,7R,8R,9S,10S,12S,13R,14S-10,13-Dimethyl-17-[5-oxo-5-(prop-2-yn-1-yloxypentan-2-yl]hexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triyl triacetate

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    T. Kavitha

    2017-03-01

    Full Text Available In the title compound, C33H48O8, four terminal H atoms of cholic acid are replaced by three acetyl and one terminal alkyne group. All the acetyl residues are twisted with respect to the rings (A, B and C to which they are attached. The cyclopentane ring D adopts an envelope conformation with the methyl-substituted C atom as the flap. Rings A, B and C have chair conformations. The dihedral angle between the mean planes of rings C and D is 4.70 (11°. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming a three-dimensional structure.

  11. trans-Dichloridotetrakis[1-(2-hydroxyethyl-1H-tetrazole-κN4]cobalt(II

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    Alexander S. Lyakhov

    2009-11-01

    Full Text Available The title cobalt(II complex, [CoCl2(C3H6N4O4], was obtained from metallic cobalt by direct synthesis. There are two Co atoms in the asymmetric unit, each lying on an inversion centre and adopting a distorted octahedral coordination. Classical and non-classical hydrogen bonds are responsible for formation of a three-dimensional polymeric network in the crystal.

  12. Hydrazinium lanthanide oxalates: synthesis, structure and thermal reactivity of N_2H_5[Ln_2(C_2O_4)_4(N_2H_5)].4H_2O, Ln = Ce, Nd

    International Nuclear Information System (INIS)

    De Almeida, Lucie; Grandjean, Stephane; Abraham, Francis; Rivenet, Murielle; Patisson, Fabrice

    2014-01-01

    New hydrazinium lanthanide oxalates N_2H_5[Ln_2(C_2O_4)_4(N_2H_5)].4H_2O, Ln = Ce (Ce-H_yO_x) and Nd (Nd- H_yO_x), were synthesized by hydrothermal reaction at 150 C between lanthanide nitrate, oxalic acid and hydrazine solutions. The structure of the Nd compound was determined from single-crystal X-ray diffraction data, space group P2_1/c with a = 16.315(4), b = 12.127(3), c = 11.430(2) Angstroms, β = 116.638(4) degrees, V = 2021.4(7) Angstroems"3, Z = 4, and R1 = 0.0313 for 4231 independent reflections. Two distinct neodymium polyhedra are formed, NdO_9 and NdO_8N, an oxygen of one monodentate oxalate in the former being replaced by a nitrogen atom of a coordinated hydrazinium ion in the latter. The infrared absorption band at 1005 cm"-"1 confirms the coordination of N_2H_5"+ to the metal. These polyhedra are connected through μ"2 and μ"3 oxalate ions to form an anionic three-dimensional neodymium-oxalate arrangement. A non-coordinated charge-compensating hydrazinium ion occupies, with water molecules, the resulting tunnels. The N-N stretching frequencies of the infrared spectra demonstrate the existence of the two types of hydrazine ions. Thermal reactivity of these hydrazinium oxalates and of the mixed isotypic Ce/Nd (CeNd-H_yO_x) oxalate were studied by using thermogravimetric and differential thermal analyses coupled with gas analyzers, and high temperature X-ray diffraction. Under air, fine particles of CeO_2 and Ce_0_._5Nd_0_._5O_1_._7_5 are formed at low temperature from Ce-H_yO_x and CeNd-H_yO_x, respectively, thanks to a decomposition/oxidation process. Under argon flow, dioxy-mono-cyanamides Ln_2O_2CN_2 are formed. (authors)

  13. catena-Poly[[[triaqua[3-(4-carboxyphenoxyphthalato-κO2]manganese(II]-μ-4,4′-bipyridine-κ2N:N′] 4,4′-bipyridine monosolvate dihydrate

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    Wei Sun

    2013-02-01

    Full Text Available In the title compound, {[Mn(C15H8O7(C10H8N2(H2O3]·C10H8N2·2H2O}n, the bridging mode of the coordinating 4,4′-bipyridine ligands leads to the formation of polymeric zigzag chains parallel to [0-11]. The chains are separated by 4,4′-bipyridine and water solvent molecules. Within a chain, the MnII atom is six-coordinated by two N atoms of the bridging 4,4′-bipyridine ligands, three water O atoms and one carboxylate O atom of a single deprotonated 3-(4-carboxyphenoxyphthalic acid ligand. Both coordinating and solvent 4,4′-bipyridine molecules are situated on centres of inversion. An intricate network of O—H...O and O—H...N hydrogen bonds involving the carboxy group, the coordinating water molecules and the two types of solvent molecules leads to the formation of a three-dimensional network.

  14. N-(2-Chlorophenyl-2-({5-[4-(methylsulfanylbenzyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanylacetamide

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    Hoong-Kun Fun

    2011-08-01

    Full Text Available In the title molecule, C24H21ClN4OS2, the central 1,2,4-triazole ring forms dihedral angles of 89.05 (9, 86.66 (9 and 82.70 (10° with the chloro-substituted benzene ring, the methylsulfanyl-substituted benzene ring and the phenyl ring, respectively. In the crystal, molecules are linked into sheets parallel to (100 by intermolecular N—H...N and weak C—H...O hydrogen bonds.

  15. Di-n-butylbis[N-(2-methoxyethyl-N-methyldithiocarbamato-κ2S,S′]tin(IV: crystal structure and Hirshfeld surface analysis

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    Rapidah Mohamad

    2017-02-01

    Full Text Available The complete molecule of the title compound, [Sn(C4H92(C5H10NOS22], is generated by a crystallographic mirror plane, with the SnIV atom and the two inner methylene C atoms of the butyl ligands lying on the mirror plane; statistical disorder is noted in the two terminal ethyl groups, which deviate from mirror symmetry. The dithiocarbamate ligand coordinates to the metal atom in an asymmetric mode with the resulting C2S4 donor set defining a skew trapezoidal bipyramidal geometry; the n-butyl groups are disposed to lie over the longer Sn—S bonds. Supramolecular chains aligned along the a-axis direction and sustained by methylene-C—H...S(weakly coordinating interactions feature in the molecular packing. A Hirshfeld surface analysis reveals the dominance of H...H contacts in the crystal.

  16. (E)-3-Hydr?oxy-13-methyl-16-[4-(methyl?sulfan?yl)benzyl?idene]-7,8,9,11,12,13,15,16-octa?hydro-6H-cyclo?penta?[a]phen?an????thren-17(14H)-one

    OpenAIRE

    Gunasekaran, B.; Murugan, R.; Narayanan, S. Sriman; Manivannan, V.

    2008-01-01

    In the title compound, C26H28O2S, the dihedral angles between the mean plane of the five membered ring and the 4-(methylsulfanyl)benzylidine ring in the two crystallographically independent molecules are 34.05 (10) and 40.53 (15)°. The packing is stabilized by intermolecular O—H...O and C—H...O interactions.

  17. 1-[1-(4-Nitrophenylethylidene]thiosemicarbazide

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    Yu-Feng Ding

    2008-09-01

    Full Text Available The title compound, C9H10N4O2S, was prepared by the reaction of 1-(4-nitrophenylethanone and thiosemicarbazide in ethanol at 367 K. There are weak intermolecular N—H...S and N—H...O hydrogen-bonding interactions in the crystal structure involving the amine and nitrile groups, respectively, as donors.

  18. Crystal structures of three co-crystals of 1,2-bis-(pyridin-4-yl)ethane with 4-alk-oxy-benzoic acids: 4-eth-oxy-benzoic acid-1,2-bis-(pyridin-4-yl)ethane (2/1), 4-n-propoxybenzoic acid-1,2-bis(pyridin-4-yl)ethane (2/1) and 4-n-but-oxy-benzoic acid-1,2-bis-(pyridin-4-yl)ethane (2/1).

    Science.gov (United States)

    Tabuchi, Yohei; Gotoh, Kazuma; Ishida, Hiroyuki

    2015-11-01

    The crystal structures of three hydrogen-bonded co-crystals of 4-alk-oxy-benzoic acid-1,2-bis-(pyridin-4-yl)ethane (2/1), namely, 2C9H10O3·C12H12N2, (I), 2C10H12O3·C12H12N2, (II), and 2C11H14O3·C12H12N2, (III), have been determined at 93, 290 and 93 K, respectively. In (I), the asymmetric unit consists of one 4-eth-oxy-benzoic acid mol-ecule and one half-mol-ecule of 1,2-bis-(pyridin-4-yl)ethane, which lies on an inversion centre. In (II) and (III), the asymmetric units each comprise two crystallographically independent 4-alk-oxy-benzoic acid mol-ecules and one 1,2-bis-(pyridin-4-yl)ethane mol-ecule. In each crystal, the two components are linked by O-H⋯N hydrogen bonds, forming a linear hydrogen-bonded 2:1unit of the acid and the base. Similar to the structure of 2:1 unit of (I), the units of (II) and (III) adopt nearly pseudo-inversion symmetry. The 2:1 units of (I), (II) and (III) are linked via C-H⋯O hydrogen bonds, forming tape structures.

  19. N2,N2,N5,N5-Tetrakis(2-chloroethyl-3,4-dimethylthiophene-2,5-dicarboxamide

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    Yi-Dan Tang

    2010-01-01

    Full Text Available In the title compound, C16H22Cl4N2O2S, the two imide groups adopt a trans arrangement relative to the central thienyl ring, so the four terminal 2-chloroethyl arms adopt different orientations. In the crystal, molecules are linked by weak C—H...Cl and C—H...O hydrogen bonds into a three-dimensional network.

  20. Ferroelectric response in an achiral non-symmetric bent liquid crystal:C{sub 12}C{sub 10}

    Energy Technology Data Exchange (ETDEWEB)

    Subrahmanyam, S.V.; Chalapathi, P.V. [Department of Physics, University College of Engineering, Jawaharlal Nehru Technological University Kakinada, Kakinada 533003 (India); Mahabaleshwara, S.; Srinivasulu, M. [Department of Chemistry, Manipal Institute of Technology, Manipal University, Manipal 576104 (India); George, A.K. [Department of Physics, College of Sciences, Sultan Qaboos University, PO Box-36, PC-123, Muscat (Oman); Potukuchi, D.M., E-mail: potukuchidm@yahoo.com [Department of Physics, University College of Engineering, Jawaharlal Nehru Technological University Kakinada, Kakinada 533003 (India)

    2014-10-01

    An achiral Non-Symmetric Bent Liquid Crystal (BLC) with a Oxadiazole based hetero cyclic central moiety, abbreviated as C{sub 12}C{sub 10} viz., dodecyl[4-{5-(4′-decyloxy)biphenyl-4-yl}-1,2,4-oxadiazol-3-yl]benzoate, exhibiting FerroElectric (FE) response is reported. Product is confirmed by {sup 1}H NMR, {sup 13}C NMR and elemental analysis. Characterization of BLC phases is carried out by Polarized Optical Microscopy (POM), Differential Scanning Calorimetry (DSC), Spontaneous Polarization (P{sub S}) and Low Frequency (10 Hz–10 MHz) Dielectric Relaxation studies. C{sub 12}C{sub 10} exhibits enantiotropic LC SmA, FE B{sub 2}, SmG, SmE phase variance. I–SmA, B{sub 2}–SmG and SmG–SmE transitions are of first order nature. FE B{sub 2} phases exhibits a moderate P{sub S} of ∼80 nC cm{sup −2}. B{sub 2} phase exhibits Curie–Weiss behavior to confirm FE nature. Off-centered low frequency (KHz) dispersion infers a scissor mode and a high frequency (MHz) mode to reflect the distinct time-scale response. Dielectric Dispersion is relatively susceptible in lower frequency KHz region. Arrhenius shift in Relaxation Frequency (f{sub R}) infers higher activation energy (E{sub a}) in non-FE phases for HF mode and lower value for KHz mode. Trends of f{sub R}, dielectric strength Δε, α-parameter and E{sub a} are discussed in view of the data reported in other LC compounds.

  1. Synthesis, NMR spectral and antimicrobial studies of some [N-methyl-3t-alkyl-2r,6c-diarylpiperidin-4-ylidine]-5‧-methylthiazolidine-4-ones

    Science.gov (United States)

    Prakash, S. M.; Pandiarajan, K.; Kumar, S.

    2013-06-01

    Four new [N-methyl-3t-alkyl-2r,6c-diaryl-4-ylidine]-5'-methylthiozolidin-4-ones 9-12 have been synthesized by the condensation of N-methyl-3t-alkyl-2r,6c-diarylpiperidin-4-one thiosemicarbazones with ethyl 2-bromopropionate. These compounds have been characterized using FT-IR, 1H NMR, 13C NMR spectral techniques. HOMOCOSY, HSQC and HMBC spectral study have been done for [N-methyl-3,3-dimethyl-2r,6c-bis(p-methoxyphenyl)piperidin-4-ylidine]-5'-methylthiazolidine-4-one (12). Two geometrical isomers are formed in this reaction. In all these compounds piperidin rings adopt chair conformation. The rotation of the aryl group at C-2 is rather slow in 10-12. Antimicrobial activities have also been studied for 9-12. These compounds are active against all the tested bacterial and fungal strains.

  2. 4-{(E-[2-(4-Iodobutoxybenzylidene]amino}-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one

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    Hoong-Kun Fun

    2010-07-01

    Full Text Available The title Schiff base compound, C22H24IN3O2, adopts an E configuration about the central C=N bond. The pyrazolone ring makes a dihedral angle of 49.68 (10° with its attached phenyl ring. The phenolate plane makes dihedral angles of 16.78 (9 and 50.54 (9°, respectively, with the pyrazolone ring and the terminal phenyl ring. An intramolecular C—H...O hydrogen bond generates an S(6 ring motif. In the crystal structure, an intermolecular C—H...O hydrogen bond is also observed.

  3. Simple preparations of Pd6Cl12, Pt6Cl12, and Qn[Pt2Cl8+n], n=1, 2 (Q=TBA+, PPN+) and structural characterization of [TBA][Pt2Cl9] and [PPN]2[Pt2Cl10].C7H8.

    Science.gov (United States)

    Dell'Amico, Daniela Belli; Calderazzo, Fausto; Marchetti, Fabio; Ramello, Stefano; Samaritani, Simona

    2008-02-04

    The hexanuclear Pd6Cl12, i.e., the crystal phase classified as beta-PdCl2, was obtained by reacting [TBA]2[Pd2Cl6] with AlCl3 (or FeCl3) in CH2Cl2. The action of AlCl3 on PtCl42-, followed by digestion of the resulting solid in 1,2-C2H4Cl2 (DCE), CHCl3, or benzene, produced Pt6Cl12.DCE, Pt6Cl12.CHCl3, or Pt6Cl12.C6H6, respectively. Treating [TBA]2[PtCl6] with a slight excess of AlCl3 afforded [TBA][Pt2Cl9], whose anion was established crystallographically to be constituted by two "PtCl6" octahedra sharing a face. Dehydration of H2PtCl6.nH2O with SOCl2 gave an amorphous compound closely analyzing as PtCl4, reactive with [Q]Cl in SOCl2 to yield [Q][Pt2Cl9] or [Q]2[Pt2Cl10], depending on the [Q]Cl/Pt molar ratio (Q=TBA+, PPN+). A single-crystal X-ray diffraction study has shown [PPN]2[Pt2Cl10].C7H8 to contain dinuclear anions formed by two edge-sharing PtCl6 octahedra.

  4. 2-Hydroxy-16-[(E-4-methylbenzylidene]-13-(4-methylphenyl-12-phenyl-1,11-diazapentacyclo[12.3.1.02,10.03,8.010,14]octadeca-3(8,4,6-triene-9,15-dione

    Directory of Open Access Journals (Sweden)

    Raju Suresh Kumar

    2010-08-01

    Full Text Available In the title compound, C37H32N2O3, an intramolecular O—H...N hydrogen bond generates a five-membered ring, producing an S(5 motif. The piperidone ring adopts a half-chair conformation. The two fused pyrrolidine rings have similar envelope conformations. The interplanar angles between the benzene rings A/B and C/D are 75.68 (7 and 30.22 (6°, respectively. In the crystal structure, adjacent molecules are interconnected into chains propagating along the [010] direction via intermolecular C—H...O hydrogen bonds. Further stabilization is provided by weak C—H...π interactions.

  5. 1-(4-Fluorophenyl-2-(1H-1,2,4-triazol-1-ylethanone hemihydrate

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    Dong-liang Liu

    2011-12-01

    Full Text Available In the title compound, C10H8FN3O·0.5H2O, the dihedral angle between the mean planes of the rings is 99.80 (4°. The water molecule lies on a twofold axis. Weak intermolecular O—H...N and C—H...O hydrogen bonds link one water molecule with four phenylethanone molecules, while intermolecular C—H...O hydrogen bonds involving the ketone group link phenylethanone molecules into layers parallel to (100.

  6. {1-[(3,5-Dimethyl-4H-1,2,4-triazol-4-ylimino]ethyl}ferrocene

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    Mao-Ping Song

    2008-10-01

    Full Text Available In the title compound, [Fe(C5H5(C11H13N4], the triazolyl and Cp ring form a dihedral angle of 76.6 (3°. In the crystal structure, there are both intra- and intermolecular C—H...π interactions, forming a one-dimensional chain structure along [010].

  7. 4-[(3-Phenyl-4,5-dihydroisoxazol-5-ylmethyl]-2H-benzo[b][1,4]thiazin-3(4H-one

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    Nada Kheira Sebbar

    2016-06-01

    Full Text Available In the title compound, C18H16N2O2S, the 5-dihydroisoxazol-5-yl ring and its phenyl substituent are nearly coplanar, with the largest deviation from the mean plane being 0.0184 (16 Å. The thiomorpholin-3-one ring adopts a screw-boat conformation and the attached benzene ring makes a dihedral angle of 42.26 (7° with the mean plane through the 3-phenyl-4,5-dihydroisoxazol-5-yl ring system. In the crystal, molecules are linked by pairs of C—H...N hydrogen bonds, forming inversion dimers. These dimers are linked via C—H...O hydrogen bonds, generating a three-dimensional network.

  8. 3-Chloro-4-methyl­quinolin-2(1H)-one

    Science.gov (United States)

    Kassem, Mohamed G.; Ghabbour, Hazem A.; Abdel-Aziz, Hatem A.; Fun, Hoong-Kun; Ooi, Chin Wei

    2012-01-01

    The title compound, C10H8ClNO, is almost planar (r.m.s. deviation for the 13 non-H atoms = 0.023 Å). In the crystal, inversion dimers linked by pairs of N—H⋯O hydrogen bonds generate R 2 2(8) rings. Weak aromatic π–π stacking inter­actions [centroid–centroid distance = 3.7622 (12) Å] also occur. PMID:22589913

  9. 2-{4-Methyl-N-[(2,3,4,9-tetrahydro-1H-carbazol-3-ylmethyl]benzenesulfonamido}ethyl 4-methylbenzenesulfonate

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    Nagihan Çaylak Delibaş

    2013-12-01

    Full Text Available In the title compound, C29H32N2O5S2, the indole ring system is nearly planar, with a maximum deviation of 0.013 (2 Å, and the cyclohexenone ring has an envelope conformation with the methine C atom as the flap. The two methylbenzene rings are approximately perpendicular to each other, making a dihedral angle of 89.09 (8°. In the crystal, N—H...O hydrogen bonds link the molecules into a chain running along the a-axis direction, and weak C—H...O hydrogen bonds and C—H...π interactions are observed between the chains.

  10. 4,4-Dimethyl-3,4-dihydropyrido[2′,3′:3,4]pyrazolo[1,5-a][1,3,5]triazin-2-amine ethanol monosolvateFused heterocyclic systems with s-triazine ring. Part 16. for part 15, see Sachdeva et al. (2010.

    Directory of Open Access Journals (Sweden)

    Lip Lin Koh

    2011-01-01

    Full Text Available In the title compound, C10H12NC2H5OH, the planarity of the heterocyclic system is slightly distorted at the triazine ring (r.m.s. deviation = 0.1191 Å, which adopts a conformation best described as intermediate between a flattened twisted boat and a half-boat with the tertiary Csp3 atom at the bow. In the crystal, molecules form centrosymmetric dimers connected by N...H—O and O...H—N hydrogen bonds between the amino group H atom, the ethanol solvent molecule and the triazine N atom, making an R44(12 graph-set motif. The other H atom of the amino group and the H atom on the endocyclic N atom form N...H—N hydrogen bonds with the N atoms of the pyrazole and pyridine rings, respectively, linking the molecules into C(7C(7 chains with the R22(8 binary graph-set motif running along [010].

  11. Crystal structure of 1-methyl-4-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine

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    Mohammed El Fal

    2014-12-01

    Full Text Available In the title compound, C7H8N4S, the non-H atoms of the pyrazolo[3,4-d]pyrimidine ring system and the methylsulfanyl group lie on a crystallographic mirror plane. In the crystal, molecules are linked via a number of π–π interactions [centroid–centroid distances vary from 3.452 (7 to 3.6062 (8 Å], forming a three-dimensional structure.

  12. 1-[(6-Chloro-3-pyridylmethyl]-N-(4-ethoxyphenyl-3-phenyl-1H-pyrazole-5-carboxamide

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    Zheng Tang

    2009-04-01

    Full Text Available In the title compound, C24H21ClN4O2, the pyrazole ring makes dihedral angles of 7.70 (11, 89.17 (11 and 40.68 (11° with the phenyl, pyridine and ethoxyphenyl rings, respectively. There are some intramolecular C—H...O and C—H...π bonds giving rigidity to the molecule, while weak intermolecular N—H...N and C—H...π hydrogen bonds link the molecules into a two-dimensional structure.

  13. 3-Phenoxymethyl-6-phenyl-1,2,4-triazolo[3,4-b][1,3,4]thiadiazole

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    Shaaban K. Mohamed

    2016-04-01

    Full Text Available In the title compound, C16H12N4OS, the bicyclic triazolothiadiazole core is approximately planar, with an r.m.s. deviation of 0.018 Å. The phenyl rings are inclined to its mean plane by 7.66 (7 and 71.79 (7°. In the crystal, molecules are linked via a C—H...π interaction and a π–π interaction [intercentroid distance = 3.2942 (9 Å] involving inversion-related triazole rings. These interactions result in the formation of chains propagating along [10-1].

  14. Nqrs Data for C3H2Cl10N2PSb[C3HCl4N2P·Cl6HSb](Subst. No. 0601)

    Science.gov (United States)

    Chihara, H.; Nakamura, N.

    This document is part of Subvolume A `Substances Containing Ag … C10H15' of Volume 48 `Nuclear Quadrupole Resonance Spectroscopy Data' of Landolt-Börnstein - Group III `Condensed Matter'. It contains an extract of Section `3.2 Data tables' of the Chapter `3 Nuclear quadrupole resonance data' providing the NQRS data for C3H2Cl10N2PSb [C3HCl4N2P·Cl6HSb] (Subst. No. 0601)

  15. Electronic, magnetic and optical properties of reduced hybrid layered complex Ni(pyz)V{sub 4}O{sub 10} (pyz=C{sub 4}H{sub 4}N{sub 2}) by first-principles

    Energy Technology Data Exchange (ETDEWEB)

    Munir, Junaid; Mat Isa, Ahmad Radzi [Physics Department, Faculty of Science, Universiti Teknologi Malaysia, Skudai 81310, Johor (Malaysia); Yousaf, Masood [IBS Center for Multidimensional Carbon Materials, Ulsan National Institute of Science and Technology, Ulsan 689-798 (Korea, Republic of); Aliabad, H.A. Rahnamaye [Department of Physics, Hakim Sabzevari University (Iran, Islamic Republic of); Ain, Qurat-ul [Key Laboratory for Laser Plasamas (MOE) & Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Saeed, M.A., E-mail: saeed@utm.my [Physics Department, Faculty of Science, Universiti Teknologi Malaysia, Skudai 81310, Johor (Malaysia)

    2016-10-15

    This article reports the electronic, structure, magnetic and optical properties of reduced hybrid layered complex Ni(pyz)V{sub 4}O{sub 10} (pyz=C{sub 4}H{sub 4}N{sub 2}) studied by employing density functional theory with local density approximation (LDA), generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof-96 (PBE) and modified Becke–Johnson (mBJ) exchange-correlation potential and energy. The band structure and density of states of these compounds are also presented. The total density of states (DOS) for up and down spin states clearly split, which means that the exchange interaction causes the ordered spin arrangement. PBE-mBJ calculation reveals a wider band gap in spin down state, which shows a half-metallic electronic character at the equilibrium state. The spin-polarized calculations indicate metallic nature in orthorhombic crystalline phase. It is also noted that the optical conductivity for PBE-mBJ is larger than that of LDA and PBE-GGA. Furthermore, the results show a half-metallic ferromagnetic ground state for Ni(pyz)V{sub 4}O{sub 10} in PBE-mBJ potential. The present results suggest Ni(pyz)V{sub 4}O{sub 10} compound as a potential candidate for the future optoelectronic and spintronic applications. - Highlights: • First study of the electronic, structure, magnetic and optical properties of reduced hybrid layered complex Ni(pyz)V{sub 4}O{sub 10} (pyz=C{sub 4}H{sub 4}N{sub 2}) by first principles. • PBE-mBJ calculation reveals a wider band gap in spin down state indicating its half-metallic electronic character. • The large spin magnetic moment on Ni and V cations indicates the ferromagnetic interaction which makes this compound suitable candidate for spintronics applications. • An optical band gap reveals that this compound is also useful for the application in optoelectronics.

  16. (2,2′-Bipyridine-κ2N,N′iodido(piperidine-1-carbodithioato-κ2S,S′copper(II

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    Le-Qing Fan

    2009-01-01

    Full Text Available In the title compound, [Cu(C6H10NS2I(C10H8N2], the CuII ion is coordinated by one iodide ion, two N atoms of the bipyridine ligand and two S atoms from the piperidinecarbodithioate ligand in a distorted square-pyramidal environment. π–π stacking interactions, with centroid–centroid distances of 3.643 (4 Å, between pyridyl rings of the bipyridyl ligands of neighbouring molecules lead to chains propagating parallel to the a axis.

  17. Crystal structure of [(2R,3R,4S)-3,4-bis(acet-yloxy)-5-iodo-3,4-di-hydro-2H-pyran-2-yl]methyl acetate.

    Science.gov (United States)

    Zukerman-Schpector, Julio; Caracelli, Ignez; Stefani, Hélio A; Shamim, Anwar; Tiekink, Edward R T

    2015-01-01

    In the title compound, C12H15IO7, the 3,4-di-hydro-2H-pyran ring is in a distorted half-boat conformation with the atom bearing the acet-yloxy group adjacent to the C atom bearing the methyl-acetate group lying 0.633 (6) Å above the plane of the remaining ring atoms (r.m.s. deviation = 0.0907 Å). In the crystal, mol-ecules are linked into a supra-molecular chain along the a axis through two C-H⋯O inter-actions to the same acceptor carbonyl O atom; these chains pack with no specific inter-molecular inter-actions between them.

  18. Dibromidobis(N,N,N′,N′-tetra­methyl­thio­urea-κS)cadmium(II)

    Science.gov (United States)

    Nawaz, Sidra; Sadaf, Sana; Fettouhi, Mohammed; Fazal, Atif; Ahmad, Saeed

    2010-01-01

    In the title compound, [CdBr2(C5H12N2S)2], the CdII atom lies on a twofold rotation axis. It exhibits a distorted tetra­hedral coordination environment defined by two S atoms of two tetra­methyl­thio­urea (tmtu) ligands and two bromide ions. The crystal structure is consolidated by C—H⋯N and C—H⋯S hydrogen bonds. PMID:21588180

  19. Complete fusion of the 12C+12O, 14N+12C and 15N+12C systems

    International Nuclear Information System (INIS)

    Conjeaud, M.; Gary, S.; Harar, S.; Wieleczko, J.P.

    1978-01-01

    Cross sections for evaporation residues following the complete fusion of the 12 C+ 12 C, 14 N+ 12 C and 15 N+ 12 C systems have been measured with a E-ΔE counter telescope in a wide range of incident energies. They are fairly well reproduced by evaporation calculations based on the statistical theory. The total fusion excitation function of the 12 C+ 12 C system shows strong structure, which is compared to the predictions of the reaction cross sections derived from coupled channel calculations and to the integrated inelastic cross sections. Critical angular momenta have been obtained from the fusion cross-section data and these values are discussed in the framework of compound nucleus and entrance channel effects. A striking difference is observed between the fusion cross sections of the 14 N+ 12 C and 15 N+ 12 C systems and shows the importance of the valence nucleons of colliding ions in the fusion process. A possible interpretation might be the influence of the yrast line of the compound nuclei. (Auth.)

  20. 5-Isobutyl-4-phenylsulfonyl-1H-pyrazol-3(2H-one

    Directory of Open Access Journals (Sweden)

    M. Venkatesh

    2010-12-01

    Full Text Available The title compound, C13H16N2O3S, consists of two crystallographically independent molecules with similar geometries and exists in a keto form, the C=O bond lengths being 1.267 (2 and 1.254 (2 Å. In both molecules, the pyrazole rings are approximately planar, with maximum deviations of 0.017 (2 and 0.010 (2 Å, and the dihedral angles between the pyrazole and phenyl rings are 83.63 (11 and 70.07 (12°. In one molecule, an intramolecular C—H...O hydrogen bond with an S(6 ring motif is observed. In the crystal, intermolecular N—H...O and C—H...O hydrogen bonds link the molecules into two-dimensional networks parallel to the ab plane.

  1. Crystal structure of trans-(1,8-dibutyl-1,3,6,8,10,13-hexaazacyclotetradecane-κ4N3,N6,N10,N13bis(isonicotinato-κOcopper(II from synchrotron data

    Directory of Open Access Journals (Sweden)

    Jong Won Shin

    2015-02-01

    Full Text Available The title compound, [Cu(C6H4NO22(C16H38N6] has been synthesized and characterized by structure analysis based on synchrotron data and by FT–IR spectroscopy. The asymmetric unit consists of half of the CuII complex, the other half being completed by inversion symmetry. The CuII ion has a tetragonally distorted octahedral coordination sphere with four secondary N atoms of the azamacrocyclic ligand in the equatorial plane [Cu—Neq = 2.018 (12 Å] and two O atoms of the isonicotinate anions at the axial positions [Cu—Oax = 2.4100 (11 Å]. Intramolecular N—H...O hydrogen bonds between one of the secondary amine N—H groups of the azamacrocyclic ligand and the non-coordinating O atom of the isonicotinate ions stabilize the molecular structure. Intermolecular N—H...N hydrogen bonds between the other macrocyclic N—H group and the pyridine N atom of an adjacent isonicotinate anion as well as π–π interactions [centroid-to-centroid distance 3.711 (2 Å] lead to the formation of rods parallel to [001].

  2. 4-(9-Anthryl-1-(2-methoxyphenylspiro[azetidin-3,9′-xanthen]-2-one

    Directory of Open Access Journals (Sweden)

    2009-03-01

    Full Text Available The stabilized conformation of the title compound, C36H25NO3, 4-(9-anthryl-1-(2-methoxyphenyl-spiro[azetidin-3,9′-xanthen]-2-one, may be compared with that of the isomeric compound 4-(9-anthryl-1-(4-methoxyphenylspiro[azetidin-3,9′-xanthen]-2-one. In the title isomer, the methoxy group is slightly twisted out of the plane of the attached benzene ring, with a C—O—C—C torsion angle of 31.5 (2°. Its β-lactam ring is essentially planar, with a maximum deviation of −0.021 (1 Å. The β-lactam ring makes dihedral angles of 18.815 (9, 83.33 (7 and 53.62 (8° with the mean planes of the benzene, xanthene and anthracene ring systems, respectively. The structure is stabilized by C—H...π, C—H...N and C—H...O interactions.

  3. Crystal structure of 1-[(2S*,4R*-6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one

    Directory of Open Access Journals (Sweden)

    P. S. Pradeep

    2014-09-01

    Full Text Available In the title compound, C14H17FN2O, the 1,2,3,4-tetrahydropyridine ring of the quinoline moiety adopts a half-chair conformation, while the pyrrolidine ring has an envelope conformation with the central methylene C atom as the flap. The pyrrolidine ring lies in the equatorial plane and its mean plane is normal to the mean plane of the quinoline ring system, with a dihedral angle value of 88.37 (9°. The bridging N—C bond distance [1.349 (3 Å] is substantially shorter than the sum of the covalent radii (dcov: C—N = 1.47 Å and C=N = 1.27 Å, which indicates partial double-bond character for this bond, resulting in a certain degree of charge delocalization. In the crystal, molecules are linked by N—H...O and C—H...O hydrogen bonds, forming sheets lying parallel to (10-1. These two-dimensional networks are linked via C—H...F hydrogen bonds and C—H...π interactions, forming a three-dimensional structure.

  4. 4-(Prop-2-yn-1-ylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine

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    Mohamed El Hafi

    2017-10-01

    Full Text Available The asymmetric unit of the title compound, C8H6N4S, consists of two independent molecules differing in the orientation of the side chain. In the crystal, molecules form dimers through N—H...N hydrogen bonds. The dimers stack along the a-axis direction with weak π–π stacking interactions [centroid–centroid distances of 3.898 (2 and 3.908 (2 Å]. The crystal studied was refined as a two-component twin.

  5. Experimental and semi-empirical and DFT calculational studies on (e)-2-(1-(2-(4-methylphenylsulfonamido) ethyliminio) ethyl) phenolate

    International Nuclear Information System (INIS)

    Alpaslan, G.; Agar, E.; Ersahin, F.; Isik, S.; Erdoenmez, A.

    2010-01-01

    The molecular and crystal structure of the title compound, C 1 7H 2 0N 2 O 3 S, has been determined by X-ray single crystal diffraction technique. The compound crystallizes in the monoclinic, space group P2 1 /n with unit cell dimensions a=11.4472(6), b=11.1176(4), c=13.4873(7)A 0 , M r =332.41, V=1639.36(13)A 03 , Z=4, R 1 =0.034 and wR 2 =0.097. The molecule adopts a zwitterionic form, stabilized by an intramolecular N + -H 2 O - type ionic weak hydrogen bond. The molecule pack via intermolecular N-H 2 O hydrogen bonds which, together with an intramolecular N + -H 2 O - bond, form an S(6)R 2 4 (4)S(6) motif. Calculational studies were performed by using AM1, PM3 semi-empirical and DFT methods. Geometry optimizations of compound have been carried out by using three semi-empirical methods and DFT method and bond lengths, bond and torsion angles of title compound have been determined. Atomic charge distribution have been obtained from AM1, PM3 and DFT. In order to determine conformational flexibility on the molecule, molecular energy profile of the title compound was obtained with respect to the selected torsion angle T(N1-C9-C10-N2), which is varied from -180 degrees to +180 degrees in every 10 via PM3 semi-empirical method.

  6. Hydrazinium lanthanide oxalates: synthesis, structure and thermal reactivity of N2H5[Ln2(C2O4)4(N2H5)]·4H2O, Ln = Ce, Nd.

    Science.gov (United States)

    De Almeida, Lucie; Grandjean, Stéphane; Rivenet, Murielle; Patisson, Fabrice; Abraham, Francis

    2014-03-28

    New hydrazinium lanthanide oxalates N2H5[Ln2(C2O4)4(N2H5)]·4H2O, Ln = Ce (Ce-HyOx) and Nd (Nd-HyOx), were synthesized by hydrothermal reaction at 150 °C between lanthanide nitrate, oxalic acid and hydrazine solutions. The structure of the Nd compound was determined from single-crystal X-ray diffraction data, space group P2₁/c with a = 16.315(4), b = 12.127(3), c = 11.430(2) Å, β = 116.638(4)°, V = 2021.4(7) Å(3), Z = 4, and R1 = 0.0313 for 4231 independent reflections. Two distinct neodymium polyhedra are formed, NdO9 and NdO8N, an oxygen of one monodentate oxalate in the former being replaced by a nitrogen atom of a coordinated hydrazinium ion in the latter. The infrared absorption band at 1005 cm(-1) confirms the coordination of N2H5(+) to the metal. These polyhedra are connected through μ2 and μ3 oxalate ions to form an anionic three-dimensional neodymium-oxalate arrangement. A non-coordinated charge-compensating hydrazinium ion occupies, with water molecules, the resulting tunnels. The N-N stretching frequencies of the infrared spectra demonstrate the existence of the two types of hydrazine ions. Thermal reactivity of these hydrazinium oxalates and of the mixed isotypic Ce/Nd (CeNd-HyOx) oxalate were studied by using thermogravimetric and differential thermal analyses coupled with gas analyzers, and high temperature X-ray diffraction. Under air, fine particles of CeO2 and Ce(0.5)Nd(0.5)O(1.75) are formed at low temperature from Ce-HyOx and CeNd-HyOx, respectively, thanks to a decomposition/oxidation process. Under argon flow, dioxymonocyanamides Ln2O2CN2 are formed.

  7. Crystal Structure and Hydrogen Bonding Study of (10E-2,2-Dimethyl-3,4-dihydro-2H-benzo[g]chromene-5,10-dione 10-Oxime Derived From a-Lapachone

    Directory of Open Access Journals (Sweden)

    Lorenzo C. Visentin

    2011-01-01

    Full Text Available The compound (10E-2,2-dimethyl-3,4-dihydro-2H-benzo[g]chromene-5,10-dione-10-oxime (1 was synthesized from a-lapachone and hydroxylamine chloride in alkaline medium. Single-crystals suitable for X-ray diffraction measurements were grown from an ethanol solution, and the crystal structure of the title molecule is reported for the first time. The title molecule was also characterized by 1H- and 13C-NMR in CDCl3 solution, FTIR and MS. The crystal structure of 1 shows an E stereochemistry and dimers formed through classical hydrogen bonds.

  8. Diaqua?bis?(1,10-phenanthroline-?2 N,N?)manganese(II) sulfate hexa?hydrate

    OpenAIRE

    Zhang, Chun; Zhu, Hong-lin

    2010-01-01

    In the title compound, [Mn(C12H8N2)2(H2O)2]SO4·6H2O, the complex cations assemble into positively charged sheets parallel to (010) via intermolecular π–π stacking interactions with a mean interplanar distance of 3.410 (6) along [100] and 3.465 (5) Å along [001]. The sulfate anions and uncoordinated water molecules are interconnected between these layers by hydrogen bonds, forming negatively charged layers which are li...

  9. 5-(4-Ethoxyphenyl-3-(pyridin-2-yl-4,5-dihydro-1H-pyrazole-1-carbothioamide

    Directory of Open Access Journals (Sweden)

    Hoong-Kun Fun

    2012-03-01

    Full Text Available In the title compound, C17H18N4OS, a pyrazoline derivative, the pyrazoline ring adopts an envelope conformation with the C atom bonded to the benzene ring as the flap atom. The dihedral angle between the pyridine and benzene rings is 80.50 (6°. The ethoxyphenyl group is approximately planar, with an r.m.s. deviation of 0.0238 (1 Å for the nine non-H atoms. In the crystal, molecules are linked by N—H...O and N—H...S hydrogen bonds into a tape along the b axis. Weak C—H...N and C—H...π interactions are also observed.

  10. N-[4-(Ethylsulfamoylphenyl]acetamide

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    Jeveria Rehman

    2011-09-01

    Full Text Available The title compound, C10H14N2O3S, crystallized with two molecules (A and B in the asymmetric unit. The terminal methyl group of the ethylsulfonamide moiety in molecule B is disordered over two sets of sites with an occupancy ratio of 0.61 (1:0.39 (1. Both molecules have L-shaped conformations. In molecule A, the dihedral angles between the benzene ring and its ethylsulfonamide and methylamide substituents are 83.5 (3 and 13.34 (18°, respectively. Equivalent values for molecule B are 87.9 (3 and 6.32 (16°, respectively. The C—S—N—C torsion angles are 66.5 (3° for A and −64.4 (3° for B, indicating similar twists about the S—N bonds, but in opposite senses. In the crystal, the A molecules are linked by pairs of Ns—H...O (s = sulfonamide hydrogen bonds, generating inversion dimers containing R22(8 rings, while the B molecules are linked by Ns—H...O hydrogen bonds into C(10 [100] chains. Finally, Na—H...O (a = amide hydrogen bonds link the A-molecule dimers and B-molecule chains into a three-dimensional network.

  11. Channels with ordered water and bipyridine molecules in the porous coordination polymer {[Cu(SiF6(C10H8N22]·2C10N2H8·5H2O}n

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    Emmanuel Aubert

    2016-11-01

    Full Text Available The coordination polymer {[Cu(SiF6(C10H8N22]·2C10H8N2·5H2O}n, systematic name: poly[[bis(μ2-4,4′-bipyridine(μ2-hexafluoridosilicatocopper(II] 4,4′-bipyridine disolvate pentahydrate], contains pores which are filled with water and 4,4′-bipyridine molecules. As a result of the presence of these ordered species, the framework changes its symmetry from P4/mmm to P21/c. The 4,4′-bipyridine guest molecules form chains inside the 6.5 × 6.9 Å pores parallel to [100] in which the molecules interact through π–π stacking. Ordered water molecules form infinite hydrogen-bonded chains inside a second pore system (1.6 × 5.3 Å free aperture perpendicular to the 4,4′-bipyridine channels.

  12. Structure and spectroscopic properties of N,S-coordinating 2-methylsulfanyl-N-[(1H-pyrrol-2-ylmethylidene]aniline methanol monosolvate

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    D. Douglas Richards

    2015-10-01

    Full Text Available The reaction of pyrrole-2-carboxaldehyde and 2-(methylsulfanylaniline in refluxing methanol gave an olive-green residue in which yellow crystals of the title compound, C12H12N2S·CH3OH, were grown from slow evaporation of methanol at 263 K. In the crystal, hydrogen-bonding interactions link the aniline molecule and a nearby methanol solvent molecule. These units are linked by a pair of weak C—H...Omethanol interactions, forming inversion dimers consisting of two main molecules and two solvent molecules.

  13. 4-[(3-Hydroxyanilino(phenylmethylidene]-3-methyl-1-phenyl-1H-pyrazol-5(4H-one

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    Keraghel Saida

    2012-06-01

    Full Text Available In the title compound, C23H19N3O2, the dihedral angles formed by the pyrazolone ring with the three benzene rings are 30.91 (6, 60.96 (4 and 57.01 (4°. The ligand is in the enamine–keto form and its structure is stabilized by an intramolecular N—H...O hydrogen bond. In the crystal, O—H...N hydrogen bonds link molecules into chains parallel to [01-1].

  14. 1-Allyl-3-amino-1H-pyrazole-4-carboxylic acid

    Directory of Open Access Journals (Sweden)

    Feng-Ling Yang

    2008-12-01

    Full Text Available The title compound, C7H9N3O2, was prepared by alkaline hydrolysis of ethyl 1-allyl-3-amino-1H-pyrazole-4-carboxylate. The crystal structure is stabilized by three types of intermolecular hydrogen bond (N—H...O, N—H...N and O—H...N.

  15. Proton-transfer compounds of 8-hydroxy-7-iodoquinoline-5-sulfonic acid (ferron) with 4-chloroaniline and 4-bromoaniline.

    Science.gov (United States)

    Smith, Graham; Wermuth, Urs D; Healy, Peter C

    2007-07-01

    The crystal structures of the proton-transfer compounds of ferron (8-hydroxy-7-iodoquinoline-5-sulfonic acid) with 4-chloroaniline and 4-bromoaniline, namely 4-chloroanilinium 8-hydroxy-7-iodoquinoline-5-sulfonate monohydrate, C(6)H(7)ClN(+) x C(9)H(5)INO(4)S(-) x H(2)O, and 4-bromoanilinium 8-hydroxy-7-iodoquinoline-5-sulfonate monohydrate, C(6)H(7)BrN(+) x C(9)H(5)INO(4)S(-) x H(2)O, have been determined. The compounds are isomorphous and comprise sheets of hydrogen-bonded cations, anions and water molecules which are extended into a three-dimensional framework structure through centrosymmetric R(2)(2)(10) O-H...N hydrogen-bonded ferron dimer interactions.

  16. [2,6-Difluoro-3-(pyridin-2-yl-κNpyridin-4-yl-κC4](pentane-2,4-dionato-κ2O,O′iridium(III

    Directory of Open Access Journals (Sweden)

    Kaijun Luo

    2013-11-01

    Full Text Available The title compound, [Ir(C10H5F2N22(C5H7O2], has a distorted octahedral coordination geometry around the IrIII atom, retaining the cis-C,C/trans-N,N chelate disposition in two 2,6-difluoro-3-(pyridin-2-yl-κNpyridin-4-yl ligands which are nearly mutually perpendicular [dihedral angle = 82.75 (15°]. The molecular structure is stabilized by weak C—H...O and C—H...F hydrogen-bond interactions. The crystal structure is stabilized by π–π stacking interactions (centroid–centroid distance = 3.951 Å.

  17. Synthesis, Crystal Structure, DFT Study and Antifungal Activity of 4-(5-((4-Bromobenzyl thio-4-Phenyl-4H-1,2,4-Triazol-3-ylpyridine

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    Jin-Xia Mu

    2015-12-01

    Full Text Available The title compound 4-(5-((4-bromobenzylthio-4-phenyl-4H-1,2,4-triazol-3-ylpyridine (C20H15BrN4S was synthesized, and its structure was confirmed by 1H NMR, MS and elemental analyses and single-crystal X-ray structure determination. It crystallizes in the triclinic space group P-1 with a = 7.717(3, b = 9.210(3, c = 13.370(5 Å, α = 80.347(13, β = 77.471(13, γ = 89.899(16°, V = 913.9(6 Å3, Z = 2 and R = 0.0260 for 3145 observed reflections with I > 2σ(I. A Density functional theory (DFT (B3LYP/6-31G calculation of the title molecule was carried out. The full geometry optimization was carried out using a 6-31G basis set, and the frontier orbital energy. Atomic net charges are discussed. Calculated bond lengths and bond angles were found to differ from experimental values, and the compound exhibits moderate antifungal activity.

  18. Synthesis, crystal structure, thermal analysis and dielectric properties of [(C{sub 4}H{sub 9}){sub 4}N]{sub 3}Bi{sub 2}Cl{sub 9} compound

    Energy Technology Data Exchange (ETDEWEB)

    Trigui, W., E-mail: walatrigui@yahoo.fr; Oueslati, A.; Chaabane, I.; Hlel, F.

    2015-07-15

    A new organic–inorganic tri-tetrabutylammonium nonachlorobibismuthate(III) compound was prepared. It was found to crystallize in the monoclinic system (P2{sub 1}/n space group) with the following lattice parameters: a=11.32(2) Å, b=22.30(3) Å, c=28.53(2) Å and β=96.52(0)°. The [Bi{sub 2}Cl{sub 9}]{sup 3−} anions are surrounded by six [(C{sub 4}H{sub 9})N]{sup +} cations, forming an octahedral configuration. These octahedra are sharing corners in order to provide the tri-dimensional network cohesion. The differential scanning calorimetry reveals four order-disorder reversible phase transitions located at 214, 238, 434 and 477 K. The Raman and infrared spectra confirm the presence of both cationic [(C{sub 4}H{sub 9})N]{sup +} and anionic [Bi{sub 2}Cl{sub 9}]{sup 3−} parts. The dielectric parameters, real and imaginary dielectric permittivity (ε′ and ε″), and dielectric loss tangent (tg δ), were measured in the frequency range of 209 kHz–5 MHz at different temperatures. The variations of dielectric dispersion (ε') and dielectric absorption (ε″) with frequency show a distribution of relaxation times, which is probably related to the change in the dynamical state of the [(C{sub 4}H{sub 9}){sub 4}N]{sup +} cations and the [Bi{sub 2}Cl{sub 9}]{sup 3−} anions. - Graphical abstract: Projection of the atomic arrangement of the [(C{sub 4}H{sub 9}){sub 4}N]{sub 3}Bi{sub 2}Cl{sub 9} compound along the b axis. - Highlights: • The structure of the (TBA){sub 3}Bi{sub 2}Cl{sub 9} compound was solved and reported. • The cristal belongs to the monoclinic system with P2{sub 1}/n space group. • DSC discloses four order–disorder reversible phases transitions. • The temperature-dependent permittivity ε' and ε″ has been investigated.

  19. Orthorhombic polymorph of 4-[(1H-benzimidazol-1-ylmethyl]benzoic acid

    Directory of Open Access Journals (Sweden)

    Hai-Wei Kuai

    2011-11-01

    Full Text Available We reported recently the first polymorph of the title compound [Kuai & Cheng (2011a. Acta Cryst., E67, o2787]. A second polymorph of the title compound, C15H12N2O2, was unexpectedly obtained by the hydrothermal reaction of the title compound with manganese chloride in the presence of potassium hydroxide at 413 K. The benzimidazole ring system is almost planar, with a maximum deviation from the mean plane of 0.015 (2 Å. The benzimidazole and benzene rings are inclined at a dihedral angle of 79.00 (1°. In the crystal, adjacent molecules are connected through O—H...N hydrogen bonds into a one-dimensional chain along the [001] direction.

  20. Crystal structure of cis-1-phenyl-8-(pyridin-2-ylmethyldibenzo[1,2-c:2,1-h]-2,14-dioxa-8-aza-1-borabicyclo[4.4.0]deca-3,8-diene

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    Gabriela Ledesma

    2017-12-01

    Full Text Available The title compound, C26H23BN2O2, was obtained as by product during synthetic attempts of a complexation reaction between the tripodal ligand H2L [N,N-bis(2-hydroxybenzyl(pyridin-2-ylmethylamine] and manganese(III acetate in the presence of NaBPh4. The isolated B-phenyl dioxazaborocine contains an N→B dative bond with a cis conformation. In the crystal, C—H...O hydrogen bonds define chains parallel to the b-axis direction. A comparative analysis with other structurally related derivatives is also included, together with a rationalization of the unexpected production of this zwitterionic heterocycle.

  1. Benzyl N-((S-2-hydroxy-1-{N′-[(E-2-methoxybenzylidene]hydrazinecarbonyl}ethylcarbamate from synchrotron data

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    Alessandra C. Pinheiro

    2010-04-01

    Full Text Available A U-shaped conformation is found in the title compound, C19H21N3O5, with the benzene rings lying to the same side of the molecule; the dihedral angle between them is 10.83 (16°. The dihedral angle formed between the hydrazinecarbonyl and carbamate residues is 68.42 (13°. The carbonyl groups lie approximately at right angles to each other [O—C...C—O pseudo torsion angle of 107.7 (3°], and the conformation about the C12=N3 bond [1.279 (4 Å] is E. An intramolecular Ncb—H...Ohy (cb = carbmate and hy = hydroxy hydrogen bond occurs, generating an S(6 loop. In the crystal, intermolecular Oh—H...Oca (ca = carbonyl and Nhz—H...Oca (hz = hydrazine hydrogen bonds lead to the formation of a supramolecular chain, two molecules thick, which propagates along the a axis; these are connected by C—H...Oca contacts.

  2. 3-Methyl-4-(3-methylphenyl-5-(2-pyridyl-4H-1,2,4-triazole

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    Dun-Ru Zhu

    2009-05-01

    Full Text Available In the molecule of the title compound, C15H14N4, the triazole ring is oriented at dihedral angles of 30.8 (2 and 67.4 (2° with respect to the pyridine and benzene rings, respectively. The crystal structure is stabilized by C—H...N hydrogen-bonding interactions, forming chains of molecules along [overline{1}01].

  3. 4-Bromo-N-(di-n-propyl­carbamothioyl)­benzamide

    OpenAIRE

    Binzet, Gün; Flörke, Ulrich; Külcü, Nevzat; Arslan, Hakan

    2009-01-01

    The synthesis of the title compound, C14H19BrN2OS, involves the reaction of 4-bromo­benzoyl chloride with potassium thio­cyanate in acetone followed by condensation of the resulting 4-bromo­benzoyl isothio­cyanate with di-n-propyl­amine. Typical thio­urea carbonyl and thio­carbonyl double bonds, as well as shortened C—N bonds, are observed in the title compound. The short C—N bond lengths in the centre of the mol­ecule reveal the effects of resonance in this part of the mol­ecule. The asymmet...

  4. 4-Hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethylphenyl]-1,2-dihydroquinoline-3-carboxamide

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    Emmanuel S. Akinboye

    2014-03-01

    Full Text Available The title compound, C20H17F3N2O4, named tasquinimod, is a second-generation oral quinoline-3-carboxamide analogue, which is currently in phase III clinical trials for the treatment of metastatic prostate cancer. The quinoline unit is almost planar (r.m.s. deviation of fitted atoms = 0.0075 Å. The carboxamide side chain, substituted at position 3, is tilted by 88.07 (7° to the quinoline plane. Both the methyl and carbonyl groups of this carboxamide side chain are in a syn conformation. The 4-(trifluoromethylphenyl plane is inclined at 50.62 (17° to the plane of the carboxamide side chain, and at 87.14 (4° to the plane of the quinoline ring system. The 4-hydroxy H atom acts as a double proton donor in an intramolecular hydrogen bond to the 5-position methoxy O atom and in an intermolecular contact to the 2-oxo group, generating a chain along [010] in the crystal structure.

  5. Crystal structure of fac-[2-(4-methyl-5-phenylpyridin-2-ylphenyl-κ2C1,N]bis[2-(pyridin-2-ylphenyl-κ2C1,N]iridium(III

    Directory of Open Access Journals (Sweden)

    Chi-Heon Lee

    2016-12-01

    Full Text Available In the title compound, [Ir(C11H8N2(C18H14N], the IrIII ion adopts a distorted octahedral coordination environment defined by three C,N-chelating ligands, one stemming from a 2-(4-phenyl-5-methylpyridin-2-ylphenyl ligand and two from 2-(pyridin-2-ylphenyl ligands, arranged in a facial manner. The IrIII ion lies almost in the equatorial plane [deviation = 0.0069 (15 Å]. In the crystal, intermolecular π–π stacking interactions, as well as intermolecular C—H...π interactions, are present, leading to a three-dimensional network.

  6. cis-[1,4-Bis(diphenylphosphanylbutane-κ2P,P′]dichlorido(cyclohexane-1,2-diamine-κ2N,N′ruthenium(II dichloromethane monosolvate

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    Ismail Warad

    2012-05-01

    Full Text Available In the title compound, [RuCl2(C6H14N2(C28H28P2]·CH2Cl2, the RuII ion is coordinated in a slightly distorted octahedral environment, formed by two cis-oriented chloride ligands, two cis P atoms of a 1,4-bis(diphenylphosphanylbutane ligand and two cis-chelating N atoms of a bidentate cyclohexane-1,2-diamine ligand. In the crystal, pairs of molecules form inversion dimers via N—H...Cl hydrogen bonds. In addition, intramolecular N—H...Cl and weak C—H...Cl, C—H...N, N—H...π and C—H...π hydrogen bonds are observed. One of the Cl atoms of the solvent molecule is disordered over two sites with refined occupancies of 0.62 (1 and 0.38 (1.

  7. 1-[(1-Methyl-1H-imidazol-5-ylmethyl]-1H-indole-5-carbonitrile

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    Josephus Jacobus de Jager

    2012-12-01

    Full Text Available In the title compound, C14H12N4, the dihedral angle between the indole ring system (r.m.s. deviation = 0.010 Å and the imidazole ring is 77.70 (6°. In the crystal, molecules are linked by C—H...N hydrogen bonds. One set of hydrogen bonds forms an undulating chain running parallel to the b-axis direction, while the other undulating chain is parallel to the c-axis direction. In combination, (100 sheets result.

  8. (Acetylacetonato-κ2O,O′bis[5-methoxy-2-(naphth[1,2-d][1,3]oxazol-2-ylphenyl-κ2C1,N]iridium(III

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    Yuan-Yuan Zhou

    2011-10-01

    Full Text Available In the title compound, [Ir(C18H12NO22(C5H7O2], the Ir atom is O,O′-chelated by the acetylacetonate group and C,N-chelated by the 2-arylnaphth[1,2-d]oxazole groups. The six-coordinate metal atom displays a distorted octahedral geometry. Intramolecular C—H...O hydrogen bonds occur. In the crystal, intermolecular C—H...O hydrogen bonds link the molecules into columns parallel to the b axis.

  9. 2-[N-(3-Amino-4-nitrophenylcarboximidoyl]phenol

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    Gholam Hossein Shahverdizadeh

    2011-11-01

    Full Text Available The title compound, C13H11N3O3, is essentially planar (r.m.s. for the 19 non-H atoms = 0.031 Å, a conformation stabilized in part by intramolecular O—H...N and N—H...O hydrogen bonds. The configuration about the imine bond [1.2919 (12 Å] is E. The presence of N—H...O(nitro hydrogen bonds leads to the formation of supramolecular tapes in the crystal structure. These are connected into layers by π–π interactions [centroid–centroid distance = 3.6046 (6 Å] occurring between the hydroxy- and amino-substituted benzene rings.

  10. 3-Chloro-N-(4-sulfamoylphenylpropanamide

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    Mehmet Akkurt

    2010-07-01

    Full Text Available In the title compound, C9H11ClN2O3S, the dihedral angle between the benzene ring and the amido –NHCO– plane is 15.0 (2°. An intramolecular C—H...O hydrogen bond generates an S(6 ring motif. In the crystal structure, the amino NH2 group is involved in intermolecular N—H...O hydrogen bonds, which connect the molecules into a double layer structure expanding parallel to the bc plane. The layers are further linked by an amido N—H...O hydrogen bond. Between the layers, a weak π–π interaction with a centroid–centroid distance of 3.7447 (12 Å is also observed.

  11. 2-{N-[(2,3,4,9-Tetrahydro-1H-carbazol-3-ylmethyl]methylsulfonamido}ethyl methanesulfonate

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    Mustafa Göçmentürk

    2014-01-01

    Full Text Available In the title compound, C17H24N2O5S2, the indole ring system is nearly planar [maximum deviation = 0.032 (1 Å] and the cyclohexene ring has a half-chair conformation. In the crystal, N—H...O hydrogen bonds link the molecules into a chain running along the b-axis direction. Weak C—H...O hydrogen bonds and weak C—H...π interactions are observed between the chains.

  12. Room-Temperature Synthesis of Thiostannates from {[Ni(tren)]2[Sn2S6]}n.

    Science.gov (United States)

    Hilbert, Jessica; Näther, Christian; Weihrich, Richard; Bensch, Wolfgang

    2016-08-15

    The compound {[Ni(tren)]2[Sn2S6]}n (1) (tren = tris(2-aminoethyl)amine, C6H18N4) was successfully applied as source for the room-temperature synthesis of the new thiostannates [Ni(tren)(ma)(H2O)]2[Sn2S6]·4H2O (2) (ma = methylamine, CH5N) and [Ni(tren)(1,2-dap)]2[Sn2S6]·2H2O (3) (1,2-dap = 1,2-diaminopropane, C3H10N2). The Ni-S bonds in the Ni2S2N8 bioctahedron in the structure of 1 are analyzed with density functional theory calculations demonstrating significantly differing Ni-S bond strengths. Because of this asymmetry they are easily broken in the presence of an excess of ma or 1,2-dap immediately followed by Ni-N bond formation to N donor atoms of the amine ligands thus generating [Ni(tren)(amine)](2+) complexes. The chemical reactions are fast, and compounds 2 and 3 are formed within 1 h. The synthesis concept presented here opens hitherto unknown possibilities for preparation of new thiostannates.

  13. N-(2,4,6-Trimethylphenylformamide

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    David C. Liles

    2011-01-01

    Full Text Available The title compound, C10H13NO, was obtained as the unexpected, almost exclusive, product in the attempted synthesis of a manganese(I–N-heterocyclic carbene (NHC complex. The dihedral angle between the planes of the formamide moiety and the aryl ring is 68.06 (10°. In the crystal, molecules are linked by N—H...O hydrogen bonds, forming infinite chains along the c axis.

  14. N,N′-Bis[(E-(2-chloro-8-methylquinolin-3-ylmethylidene]ethane-1,2-diamine

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    Edward R. T. Tiekink

    2010-12-01

    Full Text Available The complete molecule of the title compound, C24H20Cl2N4, is generated by a crystallographic inversion centre. A kink in the molecule is evident [C—N—C—C torsion angle = −147.0 (3°] owing to the twist in the central ethylene bridge. Further, there is a small twist between the imine [N=C = 1.267 (3 Å] and quinoline residues [N—C—C—C = −12.4 (4°]. In the crystal, a combination of π–π [pyridine–benzene centroid–centroid distance = 3.5670 (14 Å] and C—H...N contacts leads to supramolecular chains propagating in [010].

  15. Experimental and semi-empirical and DFT calculational studies on (E)-2-((2-morpholinoethyliminio)methyl)-4-nitrophenolate

    International Nuclear Information System (INIS)

    Alpaslan, Y. B.; Agar, E.; Ersahin, F.; Iskeleli, N. O.; Oeztekin, E.

    2010-01-01

    The molecular and crystal structure of the title compound, C 1 3H 1 7N 3 O 4 , has been determined by X-ray single crystal diffraction technique. The compound crystallizes in the triclinic, space group P-1 with unit cell dimensions a=5.3520(4), b=10.9011(8), c=12.4537(9)A 0 , Mr=279.30, V=675.91(9)A 03 , Z=2, R1=0.037 and wR 2 =0.097. The molecule adopts a zwitterionic form, stabilized by an intramolecular N + -H 2 O- type ionic weak hydrogen bond. The molecule pack via intermolecular N-H 2 O hydrogen bonds which, together with an intramolecular N + -H 2 O- bond. Calculational studies were performed by using AM1, PM3, semi-empirical and DFT methods. Geometry optimizations of compound have been carried out by using three semi-empirical methods and DFT method and bond lengths, bond and torsion angles of title compound have been determined. Atomic charge distribution have been obtained from DFT. In order to determine conformational flexibility on the molecule, molecular energy profile of the title compound was obtained with respect to the selected torsion angle T(C2-C1-C7-N1), which is varied from -180 0 degree to +180 0 degree in every 10 via PM3 semi-empirical method.

  16. 5-Pentyl-4-phenylsulfonyl-1H-pyrazol-3-ol

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    Tara Shahani

    2010-06-01

    Full Text Available In the title compound, C14H18N2O3S, the 1H-pyrazole ring is approximately planar, with a maximum deviation of 0.005 (1 Å. The dihedral angle formed between the 1H-pyrazole and phenyl rings is 79.09 (5°. Pairs of intermolecular N—H...O and O...H...N hydrogen bonds form dimers between neighboring molecules, generating R22(10 ring motifs. These dimers are further linked byintermolecular N—H...O and O—H...N hydrogen bonds into a two-dimensional array parallel to the ac plane. The crystal structure is also stabilized by C—H...π interactions.

  17. Bis(μ-2-carboxymethyl-2-hydroxybutanedioatobis[diaquamanganese(II]–1,2-bis(pyridin-4-ylethene–water (1/1/2

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    In Hong Hwang

    2012-12-01

    Full Text Available The asymmetric unit of the title compound, [Mn2(C6H6O72(H2O4C12H10N2·2H2O, contains half of the centrosymmetric Mn complex dimer, half of a 1,2-bis(pyridin-4-ylethene molecule, which lies across an inversion center, and one water molecule. Two citrate ligands bridge two MnII ions, and each MnII atom is coordinated by four O atoms from the citrate ligands (one from hydroxy and three from carboxylate groups and two water O atoms, forming a distorted octahedral environment. In the crystal, O—H...O and O—H...N hydrogen bonds link the centrosymmetric dimers and lattice water molecules into a three-dimensional structure which is further stabilized by intermolecular π–π interactions [centroid–centroid distance = 3.959 (2 Å]. Weak C—H...O hydrogen bonding interactions are also observed.

  18. 10-{4-[(2-Hydroxybenzylideneamino]phenyl}-5,5-difluoro-1,3,7,9-tetramethyl-5H-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-4-ium-5-uide

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    Zhensheng Li

    2013-07-01

    Full Text Available The title compound, C26H24BF2N3O, comprises a boron–dipyrromethene (BODIPY framework and a phenolic Schiff base substituent group. The BODIPY unit is close to planar [maximum deviation from the least-squares plane = 0.040 (3 Å], and forms a dihedral angle of 80.38 (13° with the meso-substituent phenyl ring and an angle of 56.57 (13° with the phenolic ring in the extended substituent chain. An intramolecular O—H...N hydrogen bond is formed between the phenolic hydroxyl group and the Schiff base N-atom. The crystal studied was a non-merohedral twin with a BASF factor of 0.447 (3 for the two components.

  19. 4-Chloro-N-o-tolylbenzamide

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    Hiroyuki Ishida

    2008-10-01

    Full Text Available In the molecule of the title compound, C14H12ClNO, the two benzene rings are close to coplanar [dihedral angle = 7.85 (4°]. The amide N—C=O plane makes dihedral angles of 34.04 (4 and 39.90 (3°, respectively, with the 4-chloro- and 2-methylphenyl rings. In the crystal structure, intermolecular N—H...O hydrogen bonds link the molecules into chains.

  20. Crystal structure of 2-tert-butyl-1,3-thiazolo[4,5-b]pyridine

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    Gamal A. El-Hiti

    2014-09-01

    Full Text Available The title compound, C10H12N2S, does not contain any strong hydrogen-bond donors but two long C—H...N contacts are observed in the crystal structure, with the most linear interaction linking molecules along [010]. The ellipsoids of the tert-butyl group indicate large librational motion.

  1. Tetraaquatetrakis{μ3-3,3′-[(E,E-ethane-1,2-diylbis(nitrilomethylidyne]benzene-1,2-diolato}octazinc(II N,N-dimethylformamide hexasolvate

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    Lan-Sun Zheng

    2009-12-01

    Full Text Available The asymmetric unit of the title compound [Zn8(C16H12N2O44(H2O4]·6C3H7NO, consists of eight ZnII cations, four tetravalent anionic ligands, L4− (L4− = 3,3′-(1E,1′E-(ethane-1,2-diylbis(azan-1-yl-1-ylidenebis(methan-1-yl-1-ylidenedibenzene-1,2-bis(olate, four coordinated water molecules and six N,N-dimethylformamide solvate molecules. The coordination complex comprises an octanuclear ZnII unit with its ZnII centers coordinated in two discrete distorted square-pyramidal geometries. Four ZnII atoms each coordinate to two nitrogen atoms and two phenolate oxygen atoms from an individual L4− ligand and one coordinated water molecule. The other four ZnII atoms each bind to five phenolate oxygen atoms from three different L4− ligands. In the crystal structure, the ZnII complex unit, coordinated water molecules and dimethylformamide solvate molecules are linked via O—H...O and C—H...O hydrogen bonds. Molecules are connected by additional intermolecular O—H...O and C—H...O hydrogen bonds, forming an extensive three dimensional framework.

  2. 2-Chloro-N-(4-sulfamoylphenylacetamide

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    Mehmet Akkurt

    2010-07-01

    Full Text Available In the title compound, C8H9ClN2O3S, the benzene ring makes a dihedral angle of 4.1 (9° with the amido –NHCO– plane including the major occupancy component of the carbonyl O atom [19 (4° for the minor component]. An intramolecular C—H...O interaction occurs. The O atom of the carbonyl group is disordered over two positions with site-occupancy factors of 0.67 (11 and 0.33 (11. Intermolecular N—H...O hydrogen bonds help to stabilize the crystal structure.

  3. (1-Phenyl-1H-1,2,3-triazol-4-ylmethyl pyridine-3-carboxylate

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    Zakirjon Karimov

    2010-07-01

    Full Text Available In the title compound, C15H12N4O2, the dihedral angle between the planes of the nicotinoyloxy fragment and triazole ring is 88.61 (5°. The dihedral angle between the planes of triazole and benzene rings is 16.54 (11°. The crystal structure is stabilized by intermolecular C—H...N, C—H...O and C—H...π(triazole hydrogen bonds and aromatic π–π stacking interactions between the benzene and triazole rings [centroid–centroid distance = 3.895 (1 Å

  4. Crystal structure of mer-tris{2,6-difluoro-3-[5-(2-fluorophenylpyridin-2-yl-κN]pyridin-4-yl-κC4}iridium(III dichloromethane hemisolvate n-hexane hemisolvate

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    Youngjin Kang

    2017-12-01

    Full Text Available The asymmetric unit of the title compound, [Ir(C17H11F2N23]·0.5CH3(CH24CH3·0.5CH2Cl2, comprises one IrIII atom, three 2,6-difluoro-3-[5-(2-fluorophenylpyridin-2-yl]pyridin-4-yl ligands and half each of an n-hexane and a dichloromethane solvent molecule located about crystallographic inversion centres. The IrIII atom displays a distorted octahedral coordination geometry, having three C,N-chelating 2,6-difluoro-3-[5-(2-fluorophenylpyridin-2-yl]pyridin-4-yl ligands arranged in a meridional manner. The IrIII ion lies almost in the equatorial plane [deviation = 0.0069 (15 Å]. The average distance [2.041 (3 Å] of Ir—C bonds is slightly shorter than that [2.076 (3 Å] of Ir—N bonds. A variety of intra- and intermolecular C—H...F and C—H...π hydrogen bonds, as well as intermolecular C—F...π interactions, contribute to the stabilization of the molecular and crystal structures, and result in the formation of a two-dimensional network parallel to the ab plane. No interactions between n-hexane solvent molecules and the other components in the title compound are observed.

  5. 2-(4-Methoxy-1H-indol-3-ylacetonitrile

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    Yong-Hong Lu

    2012-01-01

    Full Text Available In the title compound, C11H10N2O, the cyanide group is twisted away from the indole-ring plane [Ccy—Cme—Car—Car = 70.7 (2°; cy = cyanide, me = methylene, ar = aromatic], whereas the methoxy C atom is almost coplanar with the ring system [displacement = 0.014 (5 Å]. In the crystal, N—H...N hydrogen bonds link the molecules into C(7 chains propagating in [100].

  6. N,N′-Bis(4-bromophenyl-N,N′-dimethylurea

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    Alexandre Pocinho

    2018-02-01

    Full Text Available The structure of the title compound, C15H14Br2N2O, at 180 K has monoclinic (P21/n symmetry. It was obtained unexpectedly from the decomposition of the parent 4-bromo-N-tert-butoxycarbonyl-N-methyl-aniline. It exhibits an `endo' conformation with angles between the two aromatic rings slightly lower than the average values found for similar compounds on the Cambridge Structural Database. In the crystal, C—H...O hydrogen bonds and short Br...Br halogen bonds [3.444 (1 Å] are observed.

  7. Poly[diaqua(μ-4,4′-bipyridine-κ2N:N′[μ-2,2′-(p-phenylenedioxydiacetato-κ2O:O′]cadmium

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    Guang-Yin Wang

    2011-09-01

    Full Text Available In the title compound, [Cd(C10H8O6(C10H8N2(H2O2]n, the CdII ion has inversion symmetry and is coordinated by O atoms from two water molecules and two bridging 2,2′-(μ-p-phenylenedioxydiacetate ligands and two N atoms from two 4,4′-bipyridine ligands, giving a slightly distorted octahedral geometry. The diacetate and 4,4′-bipyridine ligands also lie across inversion centers. The bridging ligands form layers parallel to (11overline{1}, with adjacent layers interconnected via O—H...O hydrogen bonds between the coordinated water molecules and the carboxylate O atoms, giving a three-dimensional supramolecular architecture.

  8. rac-1-[6-Hydroxy-4-(4-methoxyphenyl-3,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-5-yl]ethanone

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    Konstantin A. Potekhin

    2013-02-01

    Full Text Available The title compound, C18H22N2O3, represents a (4S,5R,6S-stereoisomer, crystallizing as a racemate in a centrosymmetric space group. The six-membered aliphatic ring adopts a half-chair conformation, with the hydroxy- and acetyl-substituted C atoms deviating by 0.458 (2 and −0.366 (2 Å, respectively, from the plane defined by other four ring atoms. The pyrazole ring is essentially planar [r.m.s deviation = 0.004 (2 Å]. In the crystal, the molecules are linked into chains along the b axis by N—H...N hydrogen bonds. The chains are linked by O—H...N hydrogen bonds into layers parallel to the bc plane.

  9. 2-Benzylsulfanyl-N-(1,3-dimethylimidazolidin-2-ylideneaniline

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    Ulrich Flörke

    2013-04-01

    Full Text Available The molecular structure of the title compound, C18H21N3S, shows a twisted conformation with a dihedral angle of 67.45 (4° between the aromatic ring planes and an N—C—C—S torsion angle of −5.01 (13°. The imidazolidine ring and the aniline moiety make a dihedral angle of 56.03 (4° and the asscociated C—N—C angle is 125.71 (10°. The guanidine-like C=N double bond is clearly localized, with a bond length of 1.2879 (14 Å. The C—S—C angle is 102.12 (5° and the S—C(aromatic and S—C bond lengths are 1.7643 (11 and 1.8159 (12 Å.

  10. Photochemically activated antiviral halogenated 1,8-naphthalimides: synthesis of N,N'-bis-{2-[(5-bromo-2-[1-14C]hexyl-1H-benz[de]isoquinolin-1,3(2H)-dion-6-yl)amino]ethyl}hexanediamide

    International Nuclear Information System (INIS)

    Hayes, B.A.; Gupta, Surendra; Shaochieh Chang; Utecht, R.E.; Lewis, D.E.

    1996-01-01

    The synthesis of N,N'-bis-{2-[(5-bromo-2-[1- 14 C]hexyl-1H-benz[de]isoquinolin-1, 3(2H)-dion-6-yl)amino]ethyl}hexanediamide from 1-[1- 14 C]-hexylamine and 4-chloro-1,8-naphthalic anhydride is described. The anhydride is first converted to the 4-chloro-n-[1- 14 C]hexyl-1,8-naphthalimide by condensation with 1-[1- 14 C]-hexylamine, and the chlorine is then displaced with ethylenediamine to give the 4-(2-aminoethylamino-N-[1- 14 C]hexyl-1,8-naphthalimide. Coupling of this monomeric naphthalimide with adipoyl chloride affords the dimeric naphthalimide which is brominated regiospecifically with elemental bromine in carbon tetrachloride to afford the title compound. (author)

  11. (Z-3-(4-Chlorophenyl-1-(2,4-difluorophenyl-2-(1H-1,2,4-triazol-1-ylprop-2-en-1-one

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    Xin-Mei Peng

    2012-06-01

    Full Text Available The asymmetric unit of the title compound, C17H10ClF2N3O, contains three independent molecules. In each molecule, the C=C bond has a cis conformation with respect to the triazole and chlorophenyl groups. The dihedral angles formed by the triazole ring with the diflurophenyl and chlorophenyl benzene rings, respectively, are 20.10 (14 and 73.22 (15, 25.31 (15 and 84.44 (15, and 16.44 (13 and 61.72 (14° in the three molecules while the dihedral angles between the benzene rings are 66.54 (13, 85.82 (12 and 58.37 (12°.

  12. 4′-Methyl-14′,19′-dioxa-4′-azaspiro[acenaphthylene-1,5′-tetracyclo[18.4.0.02,6.08,13]tetracosane]-1′(24′,8′,10′,12′,20′,22′-hexaene-2,7′(1H-dione

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    Sibi Narayanan

    2012-12-01

    Full Text Available In the title compound, C33H29NO4, the acenaphthylene ring system is essentially planar (r.m.s. deviation = 0.0290 Å. The pyrrolidine ring adopts a C-envelope conformation with a C atom displaced by 0.671 (2 Å from the mean-plane formed by the remaining ring atoms. The pyrrolidine ring is fused to acenaphthylene ring system making a dihedral angle of 88.0 (7°. In the crystal, molecules are linked into R22(9 dimers via C—H...N and C—H...O hydrogen bonds. Two C atoms act as donors to the same O atom acceptor, resulting in the formation of R21(7 ring motifs. These two motifs combine to form hydrogen-bonded sheets running along the a- and b-axis directions.

  13. catena-Poly[[[trans-diaquabis(pyridine-κNcobalt(II]-μ-(4-{N′-[1-(3-acetyl-4-methyl-1H-pyrazol-5-ylethylidene]hydrazino}benzoato-κ3O:N,N′-[bis(pyridine-κNcobalt(III]-μ-(4-{N′-[1-(3-acetyl-4-methyl-1H-pyrazol-5-ylethylidene]hydrazino}benzoato-κ3N,N′:O]perchlorate 3.66-hydrate

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    Igor O. Fritsky

    2008-02-01

    Full Text Available The title compound, {[Co2(C15H14N4O32(C5H5N4(H2O2]ClO4·3.66H2O}n, is a one-dimensional coordination polymer, with both CoII and CoIII centres in its structure. The ligand environment surrounding CoIII is formed by two N,N-chelating pyrazole-containing ligands and two pyridine molecules in axial positions. The high-spin CoII ions, situated at crystallographic centres of inversion, exhibit a distorted octahedral coordination mode. The ClO4− anion is linked to the polymer chain via hydrogen bonds. The chains are connected by hydrogen bonds to produce a three-dimensional structure.

  14. A dinuclear copper complex: bis(μ-4-aminobenzoatobis[aqua(1,10-phenanthrolinecopper(II] dichloride bis(4-aminobenzoic acid dihydrate

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    Miao-Ling Huang

    2008-08-01

    Full Text Available The title complex, [Cu2(C7H6NO22(C12H8N22(H2O2]·2C7H7NO2·2H2O, consists of a dinuclear [Cu2(C7H6NO22(C12H8N22(H2O2]2+ cation, two Cl− anions, two 4-aminobenzoic acid molecules and two disordered water molecules (site occupancy factors 0.5. The Cu(II ion adopts a distorted square-pyramidal geometry formed by two N atoms from the 1,10-phenanthroline ligand and two O atoms of the two 4-aminobenzoic acid ligands and one water O atom. The Cu...Cu separation is 3.109 (2 Å. A twofold axis passes through the mid-point of the Cu...Cu vector.

  15. Efficient removal of H2S at high temperature using the ionic liquid solutions of [C4mim]3PMo12O40-An organic polyoxometalate.

    Science.gov (United States)

    Ma, Yunqian; Liu, Xinpeng; Wang, Rui

    2017-06-05

    An innovative approach to H 2 S capture and sulfur recovery via liquid redox at high temperature has been developed using [C 4 mim] 3 PMo 12 O 40 at temperatures ranging from 80 to 180°C, which is superior to the conventional water-based system with an upper limit of working temperature normally below 60°C. The ionic liquids used as solvents include [C 4 mim]Cl, [C 4 mim]BF 4 , [C 4 mim]PF 6 and [C 4 mim]NTf 2 . Microscopic observation and turbidity measurement were used to investigate the dissolution of [C 4 mim] 3 PMo 12 O 40 in the ionic liquids. Stabilization energy between H 2 S and the anion of ionic liquid as well as H 2 O was calculated to illustrate the interaction between H 2 S and the solvents. The cavity theory can be adopted to illustrate the mechanism for H 2 S absorption: the Cl - ion with small radius can be incorporated into the cavities of [C 4 mim] 3 PMo 12 O 40 , and interact with H 2 S strongly. The underlying mechanism for sulfur formation is the redox reaction between H 2 S and PMo 12 O 40 3- . H 2 S can be oxidized to elemental sulfur and Mo 6+ is partly reduced during absorption, according to UV-vis and FTIR spectra. The [C 4 mim] 3 PMo 12 O 40 -[C 4 mim]Cl after reaction can be readily regenerated by air and thus enabling its efficient and repeatitive use. The absorbent of [C 4 mim] 3 PMo 12 O 40 -ionic liquid system provides a new approach for wet oxidation desulfurization at high temperature. Copyright © 2017 Elsevier B.V. All rights reserved.

  16. 2,2′-(Ethane-1,2-diylbis(1H-benzimidazole

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    Guo-Liang Zhao

    2012-05-01

    Full Text Available The complete molecule of the title compound, C16H14N4, is generated by crystallographic inversion symmetry. In the crystal, molecules are linked by N—H...N hydrogen bonds, generating (001 sheets. Weak aromatic π–π stacking interactions [centroid–centroid distances = 3.7383 (13 and 3.7935 (14 Å] are also observed.

  17. Synthesis, characterization and single crystal X-ray analysis of chlorobis(N,N-dimethyldithiocarbamato-S,S′antimony(III

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    H.P.S. Chauhan

    2015-07-01

    Full Text Available The title compound chlorobis(N,N-dimethyldithiocarbamato-S,S′antimony(III has been prepared in distilled acetonitrile and characterized by physicochemical [melting point and molecular weight determination, elemental analysis (C, H, N, S & Sb], spectral [FT–IR, far IR, NMR (1H & 13C] studies. The crystal and molecular structure was further confirmed using single crystal X-ray diffraction analysis which features a five-coordinate geometry for antimony(III within a ClS4 donor set. The distortion in the co-planarity of ClSbS3 evidences the stereochemical influence exerts by the lone pair of electrons on antimony(III. Two centrosymmetrically related molecule held together via C–H···Cl secondary interaction result in molecular aggregation of the compound.

  18. High-pressure pyrolysis study of C sub 3 N sub 6 H sub 6 : a route to preparing bulk C sub 3 N sub 4

    CERN Document Server

    Ma, H A; Chen, L X; Zhu, P W; Guo, W L; Guo, X B; Wang, Y D; Li, S Q; Zou Guang Tian; Zhang, G; Bex, P

    2002-01-01

    In order to prepare bulk C sub 3 N sub 4 , high-pressure pyrolysis of melamine (C sub 3 N sub 6 H sub 6) at different temperatures was carried out. The products were characterized by C, N, H element analysis, Fourier transform infrared spectroscopy, x-ray photoelectron spectroscopy, and x-ray diffractometry. The results of the analysis reveal that graphitic phase C sub 3 N sub 4 has been synthesized. It provides a novel route to synthesis of the theoretical superhard cubic C sub 3 N sub 4 and other C sub 3 N sub 4 phases from organic compounds by a high-pressure and high-temperature method.

  19. Synthesis and crystal structure of new uranyl selenite(IV)-selenate(VI) [C5H14N][(UO2)3(SeO4)4(HSeO3)(H2O)](H2SeO3)(HSeO4)

    International Nuclear Information System (INIS)

    Krivovichev, S.V.; Tananaev, I.G.; Myasoedov, B.F.; Kalenberg, V.

    2006-01-01

    Crystals of new uranyl selenite(IV)-selenate(VI) [C 5 H 14 N][(UO 2 ) 3 (SeO 4 ) 4 (HSeO 3 )(H 2 O)](H 2 SeO 3 )(HSeO 4 ) are obtained by the method of evaporation from aqueous solutions. Compound has triclinic lattice, space group P1-bar, a=11.7068(9), b=14.8165(12), c=16.9766(15), α=73.899(6), β=76.221(7), γ=89.361(6) Deg, V=2743.0(4) A 3 , Z=2. Laminated complexes (UO 2 ) 3 (SeO 4 ) 4 (HSeO 3 )(H 2 O)] 3- are the basis of the structure. [HSe(VI)O 4 ] - , [H 2 Se(IV)O 3 ] complexes and protonated methylbutylamine cations are disposed between layers [ru

  20. (E-6-Amino-1,3-dimethyl-5-[(pyridin-2-ylmethylideneamino]pyrimidine-2,4(1H,3H-dione

    Directory of Open Access Journals (Sweden)

    Irvin Booysen

    2011-09-01

    Full Text Available In the title compound, C12H13N5O2, a Schiff-base-derived chelate ligand, the non-aromatic heterocycle and its substituents essentially occupy one common plane (r.m.s. of fitted non-H atoms = 0.0503 Å. The N=C bond is E-configured. Intracyclic angles in the pyridine moiety cover the range 117.6 (2–124.1 (2°. Intra- and intermolecular N—H...N and N—H...O hydrogen bonds are observed in the crystal structure, as are intra- and intermolecular C—H...O contacts which, in total, connect the molecules into a three-dimensional network. The shortest ring-centroid-to-ring-centroid distance of 3.5831 (14 Å is between the two different types of six-membered rings.

  1. Tetrakis(6-methyl-2,2′-bipyridine-1κ2N,N′;2κ2N,N′;3κ2N,N′;4κ2N,N′-tetra-μ-nitrato-1:2κ2O:O′;2:3κ3O:O′,O′′;2:3κ3O,O′:O′′;3:4κ2O:O′-tetranitrato-1κ4O,O′;4κ2O,O′-tetralead(II

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    Roya Ahmadi

    2009-10-01

    Full Text Available In the tetranuclear centrosymmetric title compound, [Pb4(NO38(C11H10N24], irregular PbN2O5 and PbN2O4 coordination polyhedra occur. The heptacoordinated lead(II ion is bonded to two bidentate and one monodentate nitrate ion and one bidentate 6-methyl-2,2′-bipyridine (mbpy ligand. The six-coordinate lead(II ion is bonded to one bidentate and two monodentate nitrate anions and one mbpy ligand. In the crystal, bridging nitrate anions lead to infinite chains propagating in [111]. A number of C—H...O hydrogen bonds may stabilize the structure.

  2. 1-Methyl-3-(2-methylphenyl-4-phenyl-1H-pyrazolo[3,4-d]pyrimidine

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    Mohamed El Hafi

    2017-10-01

    Full Text Available In the title compound, C19H16N4, the pyrazolopyrimidine unit is slightly twisted. A combination of π-stacking and offset π-stacking interactions forms columns along the b-axis direction.

  3. 13b,13c-Di-2-pyridyl-5,7,12,13b,13c,14-hexahydro-6H,13H-5a,6a,12a,13a-tetraazabenz[5,6]azuleno[2,1,8-ija]benz[f]azulene-6,13-dione methanol hemisolvate

    Directory of Open Access Journals (Sweden)

    Lin Li

    2008-01-01

    Full Text Available The title compound, C30H24N6O2·0.5CH3OH, a glycoluril derivative with two pyridine substituents on the convex face of the glycoluril system, is an important intermediate for the synthesis of more complex glycoluril derivatives. The compound crystallizes with two independent molecules in the asymmetric unit, one of which exhibits disorder of one benzene ring over two orientations with refined site occupancy factors 0.65 (4:0.35 (4. The crystal structure contains several short C—H...O contacts, and the methanol molecule forms an O—H...O hydrogen bond to one of the glycoluril molecules.

  4. Structure of poly[diaqua[μ-1,2-bis(pyridin-4-ylethane-κ2N:N′]bis(μ3-cyclobutane-1,1-dicarboxylato-κ3O,O′:O′′:O′′′dimanganese(II

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    Do Nam Lee

    2015-08-01

    Full Text Available In the title compound, [Mn(C6H6O4(C12H12N2(H2O]n, the cyclobutane-1,1-dicarboxylate (cbdc ligands bridge three MnII ions, forming layers parallel to the ac plane. These layers are additionally connected by 1,2-bis(pyridin-4-ylethane ligands to form a three-dimensional polymeric framework. An inversion centre is located at the mid-point of the central C—C bond of the 1,2-bis(pyridin-4-ylethane ligand. The coordination geometry of the MnII ion is distorted octahedral and is built up by four carboxylate O atoms, one water O atom and a pyridyl N atom. The pyridine ligand and the coordinating water molecule are in a trans configuration. One carboxylate group of the cbdc ligand acts as a chelating ligand towards one MnII atom, whereas the second carboxylate group coordinates two different MnII atoms.

  5. Molecular and crystal structure of 2-((E)-[(4-Methylphenyl)imino]methyl)-4-nitrophenol: A redetermination

    International Nuclear Information System (INIS)

    Kaynar, Nihal Kan; Tanak, Hasan; Şahin, Songul; Dege, Necmi; Ağar, Erbil; Yavuz, Metin

    2016-01-01

    The crystal structure of the title compound, C_1_4H_1_2N_2O_3, was recently determined as a mixture of its neutral (OH containing) and zwitterionic (NH containing) forms, in a 0.60 (4): 0.40 (4) ratio using the X-ray determination. In this study, the title compound has been characterized by FT-IR and X-ray diffraction. The redetermination showed that the title compound has only enol (OH) form because of lack of the NH stretching vibration in FT-IR spectrum. In addition, the molecular structure and tautomerism of the title compound have been discussed.

  6. N-(4-Fluorophenyl-2,6-dimethyl-1,3-dioxan-4-amine

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    Gottimukkala Rambabu

    2013-11-01

    Full Text Available In the title compound, C12H16FNO2, the dioxane ring adopts a chair conformation with the methyl substituents and the C—N bond in equatorial orientations. Its mean plane subtends a dihedral angle of 40.17 (6° with the benzene ring. In the crystal, weak N—H...F hydrogen bonds link the molecules into C(7 chains propagating in [100].

  7. 9-(3-Bromo-5-chloro-2-hydroxyphenyl-10-(2-hydroxyethyl-3,6-diphenyl-3,4,9,10-tetrahydroacridine-1,8(2H,5H-dione

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    Mehmet Akkurt

    2014-06-01

    Full Text Available In the title compound, C33H27BrClNO4, the dihydropyridine ring adopts a flattened boat conformation. The molecular conformation is stabilized by an intramolecular O—H...O hydrogen bond, with an S(8 ring motif. In the crystal, O—H...O, C—H...O and C—H...Cl hydrogen bonds, and C—H...π interactions link the molecules, forming a three-dimensional network. In the acridinedione ring system, the two ring C atoms at the 2- and 3-positions, and the C atom at the 6-position and the atoms of the phenyl ring attached to the C atom at the 6-position are disordered over two sets of sites with occupancy ratios of 0.783 (5:0.217 (5 and 0.526 (18:0.474 (18, respectively.

  8. Structure and spectroscopic properties of N,S-coordinating 2-methyl-sulfanyl-N-[(1H-pyrrol-2-yl)methyl-idene]aniline methanol monosolvate.

    Science.gov (United States)

    Richards, D Douglas; Ang, M Trisha C; McDonald, Robert; Bierenstiel, Matthias

    2015-10-01

    The reaction of pyrrole-2-carboxaldehyde and 2-(methyl-sulfan-yl)aniline in refluxing methanol gave an olive-green residue in which yellow crystals of the title compound, C12H12N2S·CH3OH, were grown from slow evaporation of methanol at 263 K. In the crystal, hydrogen-bonding inter-actions link the aniline mol-ecule and a nearby methanol solvent mol-ecule. These units are linked by a pair of weak C-H⋯Omethanol interactions, forming inversion dimers consisting of two main molecules and two solvent molecules.

  9. 2-[(E-(2S,5R-2-Isopropyl-5-methylcyclohexylidene]-N-methylhydrazine-1-carbothioamide

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    Adriano Bof de Oliveira

    2016-03-01

    Full Text Available There are two molecules in the asymmetric unit of the title compound, C12H23N3S, which are linked by two strong N—H...S hydrogen bonds, building a non-centrosymmetric dimer with graph-set motif R22(8. The molecules are further connected by N—H...S interactions into a two-dimensional hydrogen-bonded polymeric structure along the [001] direction. The absolute structure is based on the refinement of the Flack parameter.

  10. (N,N,N′,N′-Tetramethylethylenediamine-κNbis(2,4,6-trimethylphenolato-κOgermanium(II

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    Eduard Rusanov

    2012-03-01

    Full Text Available In the title compound, [Ge(C9H11O2(C6H16N2], the GeII atom is coordinated in a distorted trigonal–pyramidal geometry by two O atoms belonging to two 2,4,6-trimethylphenolate ligands and one N atom of a tetramethylethylenediamine ligand. Comparing the structure with published data of similar compounds shows that the Ge—O bonds are covalent and the Ge—N bond is coordinated.

  11. Cluster correlation effects in 12C+12C and 14N+10B fusion-evaporation reactions

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    Morelli L.

    2015-01-01

    Full Text Available The decay of highly excited states of 24Mg is studied in fusion evaporation events completely detected in charge in the reactions 12C+12C and 14N+10B at 95 and 80 MeV incident energy respectively. The comparison of light charged particles measured spectra with statistical model predictions suggests that the dominant reaction mechanism is compound nucleus (CN formation and decay. However, in both reactions, a discrepancy with statistical expectations is found for α particles detected in coincidence with Carbon, Oxigen and Neon residues. The comparison between the two reactions shows that this discrepancy is only partly explained by an entrance channel effect. Evidence for cluster correlations in excited 24Mg CN is suggested by the comparison between the measured and calculated branching ratios for the channels involving α particles.

  12. 3-{2-[2-(2-Fluorobenzylidenehydrazinyl]-1,3-thiazol-4-yl}-2H-chromen-2-one

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    Afsheen Arshad

    2010-06-01

    Full Text Available In the title compound, C19H12FN3O2S, the chromene ring system and the thiazole ring are approximately planar [maximum deviations of 0.023 (3 Å and 0.004 (2 Å, respectively]. The chromene ring system is inclined at angles of 4.78 (10 and 26.51 (10° with respect to the thiazole and benzene rings, respectively, while the thiazole ring makes a dihedral angle of 23.07 (12° with the benzene ring. The molecular structure is stabilized by an intramolecular C—H...O hydrogen bond, which generates an S(6 ring motif. The crystal packing is consolidated by intermolecular N—H...O hydrogen bonds, which link the molecules into chains parallel to [100], and by C—H...π and π–π [centroid–centroid distance = 3.4954 (15 Å] stacking interactions.

  13. 4-Chloro-N-(3,4-dichlorophenyl-2-methylbenzenesulfonamide

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    Vinola Z. Rodrigues

    2011-11-01

    Full Text Available In the title compound, C13H10Cl3NO2S, the N—C bond in the C—SO2—NH—C segment forms trans and gauche torsion angles with respect to the S=O bonds. Further, the N—H bond in the C—SO2—NH—C segment is anti to the meta-Cl atom in the anilino benzene ring and nearly syn with respect to the ortho-methyl group in the sulfonyl benzene ring. The C—SO2—NH—C torsion angle is −49.4 (2°. The sulfonyl and aniline benzene rings are tilted relative to each other by 54.6 (1°. In the crystal, molecules are linked into chains along the c-axis direction by intermolecular N—H...O hydrogen bonds.

  14. Crystal structure of chlorido(dimethyl sulfoxide-κSbis[4-(pyridin-2-ylbenzaldehyde-κ3C2,N]iridium(III acetonitrile monosolvate

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    Andrew J. Peloquin

    2017-09-01

    Full Text Available The title compound, [IrCl(C12H8NO2{(CH32SO}]·H3CCN or [IrCl(fppy2(DMSO]·H3CCN [where fppy is 4-(pyridin-2-ylbenzaldehyde and DMSO is dimethyl sulfoxide], is a mononuclear iridium(III complex including two fppy ligands, a sulfur-coordinating DMSO ligand, and one terminal chloride ligand that define a distorted octahedral coordination sphere. The complex crystallizes from 1:1 DMSO–acetonitrile as an acetonitrile solvate. In the crystal, weak C—H...O and C—H...N hydrogen-bonding interactions between adjacent complexes and between the acetonitrile solvent and the complex consolidate the packing.

  15. Crystal structure of (E-2-benzylidene-4-[(3-phenyl-4,5-dihydroisoxazol-5-ylmethyl]-2H-benzo[b][1,4]thiazin-3(4H-one

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    Nada Kheira Sebbar

    2015-06-01

    Full Text Available In the title compound, C25H20N2O2S, the dihydroisoxazole ring exhibits an envelope conformation with the methine atom being the flap, while the 1,4-thiazine ring displays a screw-boat conformation. The six-membered ring fused to the 1,4-thiazine ring makes dihedral angles of 63.04 (2 and 54.7 (2° with the mean planes through the five-membered heterocycle and the attached phenyl ring, respectively. The phenyl group connected to the 1,4-thiazine ring is disordered over two sites [major component = 0.57 (2]. The most prominent interactions in the crystal structure are C—H...O hydrogen bonds that link molecules, forming inversion dimers, and C—H...N hydrogen bonds that link the dimers into columns parallel to the b axis.

  16. Structure elucidation of 3-[1-(6-methoxy-2-naphtyl)ethyl]-6-(2,4-dichlorophenyl)-7H-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazine, C23H18Cl2N4OS from synchrotron X-ray powder diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Gündoğdu, Gülsüm; Aytaç, Sevim Peri; Müller, Melanie; Tozkoparan, Birsen; Kaynak, Filiz Betül

    2017-12-01

    The 3-[1-(6-methoxy-2-naphtyl)ethyl]-6-(2,4-dichlorophenyl)-7H-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazine, C23H18Cl2N4OS compound was synthesized, as a member of the family of novel potential anticancer agents. The structure of the title compound was characterized by IR,1H-NMR, mass spectroscopy, and elemental analysis, previously. In this study, the crystal structure of this compound has been determined from synchrotron X-ray powder diffraction data. The crystal structure was solved by simulated annealing and the final structure was achieved by Rietveld refinement method using soft restrains on all interatomic bond lengths and angles. This compound crystallizes in space groupP21,Z= 2, with the unit-cell parametersa= 15.55645(11) Å,b= 8.61693(6) Å,c= 8.56702(6) Å,β= 104.3270(4)°, andV= 1112.68(1) Å3. In the crystal structure, strong C-H∙∙∙πand weak intermolecular hydrogen-bonding interactions link the molecules into a three-dimensional network. The molecules are in a head-to-head arrangement in the unit cell.

  17. Fingerprints of field-induced Berezinskii–Kosterlitz–Thouless transition in quasi-two-dimensional S=1/2 Heisenberg magnets Cu(en)(H2O)2SO4 and Cu(tn)Cl2

    International Nuclear Information System (INIS)

    Baranová, Lucia; Orendáčová, Alžbeta; Čižmár, Erik; Tarasenko, Róbert; Tkáč, Vladimír; Orendáč, Martin; Feher, Alexander

    2016-01-01

    Organo-metallic compounds Cu(en)(H 2 O) 2 SO 4 (en=C 2 H 8 N 2 ) and Cu(tn)Cl 2 (tn=C 3 H 10 N 2 ) representing S=1/2 quasi-two-dimensional Heisenberg antiferromagnets with an effective intra-layer exchange coupling J/k B ≈3 K, have been examined by specific heat measurements at temperatures down to nominally 50 mK and magnetic fields up to 14 T. A comparative analysis of magnetic specific heat in zero magnetic field revealed nearly identical contribution of short-range magnetic correlations and significant differences were observed at lowest temperatures. A phase transition to long-range order was observed in Cu(en)(H 2 O) 2 SO 4 at T C =0.9 K while hidden in Cu(tn)Cl 2 . A response of both compounds to the application of magnetic field has rather universal features characteristic for a field-induced Berezinskii–Kosterlitz–Thouless transition theoretically predicted for ideal two-dimensional magnets. - Highlights: • Magnetic specific heat of Cu(en)(H 2 O) 2 SO 4 (1) and Cu(tn)Cl 2 (2) was analysed. • In zero magnetic field, (1) and (2) behave as quasi-two-dimensional magnets. • We observed universal thermodynamic response of (1) and (2) to applied field. • Features of field-induced Berezinskii–Kosterlitz–Thouless transition were detected.

  18. Synthesis, enzyme inhibitory kinetics mechanism and computational study of N-(4-methoxyphenethyl-N-(substituted-4-methylbenzenesulfonamides as novel therapeutic agents for Alzheimer’s disease

    Directory of Open Access Journals (Sweden)

    Muhammad Athar Abbasi

    2018-06-01

    Full Text Available The present study comprises the synthesis of a new series of sulfonamides derived from 4-methoxyphenethylamine (1. The synthesis was initiated by the reaction of 1 with 4-methylbenzenesulfonyl chloride (2 in aqueous sodium carbonate solution at pH 9 to yield N-(4-methoxyphenethyl-4-methylbenzensulfonamide (3.This parent molecule 3 was subsequently treated with various alkyl/aralkyl halides, (4a–j, using N,N-dimethylformamide (DMF as solvent and LiH as activator to produce a series of new N-(4-methoxyphenethyl-N-(substituted-4-methylbenzenesulfonamides (5a–j. The structural characterization of these derivatives was carried out by spectroscopic techniques like IR, 1H-NMR, and 13C-NMR. The elemental analysis data was also coherent with spectral data of these molecules. The inhibitory effects on acetylcholinesterase and DPPH were evaluated and it was observed that N-(4-Methoxyphenethyl-4-methyl-N-(2-propylbenzensulfonamide (5c showed acetylcholinesterase inhibitory activity 0.075 ± 0.001 (IC50 0.075 ± 0.001 µM comparable to Neostigmine methylsulfate (IC50 2.038 ± 0.039 µM.The docking studies of synthesized ligands 5a–j were also carried out against acetylcholinesterase (PDBID 4PQE to compare the binding affinities with IC50 values. The kinetic mechanism analyzed by Lineweaver-Burk plots demonstrated that compound (5c inhibits the acetylcholinesterase competitively to form an enzyme inhibitor complex. The inhibition constants Ki calculated from Dixon plots for compound (5c is 2.5 µM. It was also found from kinetic analysis that derivative 5c irreversible enzyme inhibitor complex. It is proposed on the basis of our investigation that title compound 5c may serve as lead structure for the design of more potent acetylcholinesterase inhibitors.

  19. 2-Methyl-1,10b-dihydro-5H-pyrazolo[1,5-c][1,3]benzoxazin-5-one

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    Jan Světlík

    2009-05-01

    Full Text Available In the title compound, C11H10N2O2, a potential inhibitor of the cyclooxygenase-2 isoenzyme, the pyrazoline ring exists in a flat-envelope conformation while the puckering of the central oxazine ring is more severe. As a result, the molecule as a whole is non-planar. The formal sp3 pyrazoline N atom is sp2 hybridized, with the lone-pair electrons delocalized through conjugation with the carbonyl group rather than the double bond of the pyrazoline ring.

  20. 2,4-Dichloro-N-p-tolylbenzamide

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    Aamer Saeed

    2009-10-01

    Full Text Available In the title compound, C14H11Cl2NO, the C—N—C(=O—C amide unit is almost planar (r.m.s. deviation = 0.0317 Å and subtends dihedral angles of 65.93 (6 and 29.45 (7°, respectively, to the dichlorobenzene and tolyl rings. The two aromatic rings are inclined at 37.92 (6° to one another. In the crystal structure, N—H...O hydrogen bonds link the molecules into chains along b. Additional weak C—H...Cl and C—H...O hydrogen bonds combine with C—H...π and very weak π–π contacts [Cg...Cg distance = 4.0217 (12 Å] to stack the molecules down b.

  1. 4-Methyl-N-(1-methyl-1H-indazol-5-yl)benzene­sulfonamide

    Science.gov (United States)

    Chicha, Hakima; Oulemda, Bassou; Rakib, El Mostapha; Saadi, Mohamed; El Ammari, Lahcen

    2013-01-01

    In the title compound, C15H15N3O2S, the fused ring system is close to planar, the largest deviation from the mean plane being 0.030 (2) Å, and makes a dihedral angle of 48.84 (9)° with the benzene ring belonging to the methyl­benzene­sulfonamide moiety. In the crystal, mol­ecules are ­connected through N—H⋯N hydrogen bonds and weak C—H⋯O contacts, forming a two-dimensional network parallel to (001). PMID:24427093

  2. 3-[(E-(4-Chlorobenzylideneamino]-1-phenylthiourea

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    Nur Nadia Dzulkifli

    2011-04-01

    Full Text Available In the title compound, C14H12ClN3S, the dihedral angle between the terminal benzene rings is 56.6 (2°; the benzene rings lie to the same side of the molecule. The major twist in the molecule occurs around the Car—N bond (ar is aromatic [C—N—C—C = 49.9 (5°]. The configuration about the N=C bond [1.271 (4 Å] is E. The amine H atoms lie on opposite sides of the molecule with one forming an intramolecular N—H...N(imine hydrogen bond and an S(5 ring. In the crystal, centrosymmetric dimers are formed via {...HNC=S}2 synthons.

  3. 1-[(E-(3-Hydroxy-4-methoxybenzylideneamino]-3-methylthiourea

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    Md. Azharul Arafath

    2016-10-01

    Full Text Available In the title thiosemicarbazone Schiff base compound, C10H13N3O2S, the dihedral angle between the benzene ring and methyl carbothioamide side arm was found to be 17.4 (4°. The presence of two intramolecular hydrogen bonds is noted, namely hydroxy-O—H...O(methoxy and amine-N—H...N(imine. In the crystal, pairwise amine-N—H...S hydrogen bonds give rise to centrosymmetric {...HNCS}2 synthons, which lead to dimeric aggregates.

  4. μ(3)-Carbonato-κO:O':O''-tris-{(η-ben-zene)[(R)-1-(1-amino-ethyl)naphthyl-κC,N]ruthenium(II)} hexa-fluorido-phosphate dichloro-methane solvate.

    Science.gov (United States)

    Sortais, Jean-Baptiste; Brelot, Lydia; Pfeffer, Michel; Barloy, Laurent

    2008-02-15

    The title compound, [Ru(3)(C(12)H(12)N)(3)(CO(3))(C(6)H(6))(3)]PF(6)·CH(2)Cl(2), was obtained unintentionally as the product of an attempted deprotonation of the monomeric parent ruthenium complex [Ru(C(12)H(12)N)(C(6)H(6))(C(2)H(3)N)]PF(6). The carbonate ligand bridges three half-sandwich cyclo-ruthenated fragments, each of them exhibiting a pseudo-tetra-hedral geometry. The configuration of the Ru atoms is S. The naphthyl groups of the enanti-opure cyclo-ruthenated benzylic amine ligands point in the same direction, adopting a propeller shape.

  5. Low-temperature solid-state preparation of ternary CdS/g-C_3N_4/CuS nanocomposites for enhanced visible-light photocatalytic H_2-production activity

    International Nuclear Information System (INIS)

    Cheng, Feiyue; Yin, Hui; Xiang, Quanjun

    2017-01-01

    Highlights: • CdS/g-C_3N_4/CuS composite were synthesized by low-temperature solid-state method. • CdS/g-C_3N_4/CuS show enhanced visible-light photocatalytic H_2 evolution activity. • The enhanced photocatalytic H_2 production activity is due to the heterojunction. • Heterojunction between the components promote charge separation/transfer property. - Abstract: Low-temperature solid-state method were gradually demonstrated as a high efficiency, energy saving and environmental protection strategy to fabricate composite semiconductor materials. CdS-based multiple composite photocatalytic materials have attracted increasing concern owning to the heterostructure constituents with tunable band gaps. In this study, the ternary CdS/g-C_3N_4/CuS composite photocatalysts were prepared by a facile and novel low-temperature solid-state strategy. The optimal ternary CdS/g-C_3N_4/CuS composite exhibits a high visible-light photocatalytic H_2-production rate of 57.56 μmol h"−"1 with the corresponding apparent quantum efficiency reaches 16.5% at 420 nm with Na_2S/Na_2SO_3 mixed aqueous solution as sacrificial agent. The ternary CdS/g-C_3N_4/CuS composites show the enhanced visible-light photocatalytic H_2-evolution activity comparing with the binary CdS-based composites or simplex CdS. The enhanced photocatalytic activity is ascribed to the heterojunctions and the synergistic effect of CuS and g-C_3N_4 in promotion of the charge separation and charge mobility. This work shows that the low-temperature solid-state method is efficient and environmentally benign for the preparation of CdS-based multiple composite photocatalytic materials with enhanced visible-light photocatalytic H_2-production activity.

  6. Thermoelectric properties of the 3C, 2H, 4H, and 6H polytypes of the wide-band-gap semiconductors SiC, GaN, and ZnO

    Directory of Open Access Journals (Sweden)

    Zheng Huang

    2015-09-01

    Full Text Available We have investigated the thermoelectric properties of the 3C, 2H, 4H, and 6H polytypes of the wide-band-gap(n-type semiconductors SiC, GaN, and ZnO based on first-principles calculations and Boltzmann transport theory. Our results show that the thermoelectric performance increases from 3C to 6H, 4H, and 2H structures with an increase of hexagonality for SiC. However, for GaN and ZnO, their power factors show a very weak dependence on the polytype. Detailed analysis of the thermoelectric properties with respect to temperature and carrier concentration of 4H-SiC, 2H-GaN, and 2H-ZnO shows that the figure of merit of these three compounds increases with temperature, indicating the promising potential applications of these thermoelectric materials at high temperature. The significant difference of the polytype-dependent thermoelectric properties among SiC, GaN, and ZnO might be related to the competition between covalency and ionicity in these semiconductors. Our calculations may provide a new way to enhance the thermoelectric properties of wide-band-gap semiconductors through atomic structure design, especially hexagonality design for SiC.

  7. catena-Poly[[copper(II-bis[μ-bis(3,5-dimethyl-1H-pyrazol-4-yl selenide

    Directory of Open Access Journals (Sweden)

    Maksym Seredyuk

    2009-11-01

    Full Text Available In the title compound, {[Cu(C10H14N4Se2](ClO42}n, the CuII ion is located on a twofold rotation axis and has a tetragonally distorted square-planar geometry constituted by four N atoms. A pair of bis(3,5-dimethyl-1H-pyrazol-4-yl selenide (L ligands bridges the copper centers into a polymeric chain extending along [001]. The perchlorate anions are involved in intermolecular N—H...O hydrogen bonding, which links the chains into layers parallel to the bc plane.

  8. 4-Bromo-N-phenylbenzamidoxime

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    Mihaela Cibian

    2009-11-01

    Full Text Available The title compound, C13H11BrN2O, a hydroxyamidine derivative (an amidoxime, was obtained by addition of the corresponding imidoyl chloride to hydroxylamine. The benzene and phenyl rings are twisted from the mean plane of the hydroxyamidine group by 34.4 (1 and 59.2 (1°, respectively. In the crystal structure, intermolecular O—H...N hydrogen bonds link pairs of molecules, forming centrosymmetric dimers.

  9. N-(4-Chlorophenyl-4-nitrobenzamide

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    Ghulam Waris

    2012-09-01

    Full Text Available The title compound, C13H9ClN2O3, is almost planar, showing a dihedral angle of 4.63 (6° between the aromatic ring planes. The nitro group also lies in the plane, the C—C—N—O torsion angle being 6.7 (2°. There is an intamolecular C—H...O hydrogen bond. The crystal structure features N—H...O(nitro hydrogen bonds that link the molecules into zigzag chains extending along [010].

  10. 4-Hydroxy-6-methyl-3-[3-(thiophen-2-ylacryloyl]-2H-pyran-2-one

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    Salima Thabti

    2013-04-01

    Full Text Available The title compound, C13H10O4S, crystallizes with two molecules in the asymmetric unit in which the rings make dihedral angles of 3.9 (1 and 6.0 (1°; this planarity is due in part to the presence of an intramolecular O—H...O hydrogen bond, which generates an S(6 ring in each molecule. Both molecules represent E isomers with respect to the central C=C bond. In the crystal, molecules are linked by C—H...O interactions into a three-dimensional network.

  11. Hemi(4,4′-bipyridinium hexafluoridophosphate bis(4-aminobenzoic acid 4,4′-bipyridine monohydrate

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    Yi-Fan Luo

    2009-02-01

    Full Text Available In the title compound, 0.5C10H10N22+·PF6−·C10H8N2·2C7H7NO2·H2O, the cation is located on a center of symmetry. The crystal structure is determined by a complex three-dimensional network of intermolecular O—H...O, O—H...N, N—H...N and N—H...F hydrogen bonds. π–π stacking interactions between neighboring pyridyl rings are also present; the centroid–centroid distance is 3.643 (5 Å. The hexafluoridophosphate anion is disordered over two positions with site-occupancy factors of ca 0.6 and 0.4.

  12. Bis[3,5-difluoro-2-(4-methylpyridin-2-ylphenyl-κ2C1,N](picolinato-κ2N,Oiridium(III chloroform monosolvate

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    Young-Inn Kim

    2011-09-01

    Full Text Available In the title complex, [Ir(C12H8F2N2(C6H4NO2]·CHCl3, two similar molecules of each component comprise the asymmetric unit. The independent complex molecules are linked by intermolecular π–π interactions [centroid–centroid distance = 3.830 (4 Å]. The IrIII ion adopts a distorted octahedral geometry, being coordinated by three N atoms, two C atoms, and one O atom of three bidentate ligands, with the N atoms arranged meridionally.

  13. A neodymium(III)-ammonium complex involving oxalate and carbonate ligands: (NH4)2[Nd2(C2O4)3(CO3)(H2O)].H2O.

    Science.gov (United States)

    Trombe, Jean-Christian; Galy, Jean; Enjalbert, Renée

    2002-10-01

    The title compound, diammonium aqua-mu-carbonato-tri-mu-oxalato-dineodymium(III) hydrate, (NH(4))(2)[Nd(2)(CO(3))(C(2)O(4))(3)(H(2)O)].H(2)O, involving the two ligands oxalate and carbonate, has been prepared hydrothermally as single crystals. The Nd atoms form a tetranuclear unit across the inversion centre at (1/2, 1/2, 1/2). Starting from this tetranuclear unit, the oxalate ligands serve to develop a three-dimensional network. The carbonate group acts as a bis-chelating ligand to two Nd atoms, and is monodentate to a third Nd atom. The oxalate groups are all bis-chelating. The two independent Nd atoms are ninefold coordinated and the coordination polyhedron of these atoms is a distorted monocapped antiprism.

  14. Diiodidobis(N,N,N′,N′-tetramethylthiourea-κScadmium(II

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    Sidra Nawaz

    2010-08-01

    Full Text Available In the title compound, [CdI2(C5H12N2S2], the CdII ion is located on a twofold rotation axis and is coordinated in a distorted tetrahedral mode by two iodide ions and by two tetramethylthiourea (tmtu ligands through their S atoms. The crystal structure is stabilized by C—H...N and C—H...S hydrogen bonds.

  15. Dichloridobis(N,N,N′,N′-tetramethylthiourea-κSmercury(II

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    Sidra Nawaz

    2010-08-01

    Full Text Available In the title compound, [HgCl2(C5H12N2S2], the HgII atom is located on a twofold rotation axis and is bonded in a distorted tetrahedral coordination mode to two chloride ions and to two tetramethylthiourea (tmtu molecules through their S atoms. The crystal structure is stabilized by C—H...N and C—H...S hydrogen bonds.

  16. Crystal structure of bis(azido-κNbis[2,5-bis(pyridin-2-yl-1,3,4-thiadiazole-κ2N2,N3]cobalt(II

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    Abdelhakim Laachir

    2015-05-01

    Full Text Available In the mononuclear title complex, [Co(N32(C12H8N4S2], the cobalt(II atom is located on an inversion centre and displays an axially weakly compressed octahedral coordination geometry. The equatorial positions are occupied by the N atoms of two 2,5-bis(pyridin-2-yl-1,3,4-thiadiazole ligands, whereas the axial positions are occupied by N atoms of the azide anions. The thiadiazole and pyridine rings linked to the metal are almost coplanar, with a maximum deviation from the mean plane of 0.0273 (16 Å. The cohesion of the crystal is ensured by weak C—H...N hydrogen bonds and by π–π interactions between pyridine rings [intercentroid distance = 3.6356 (11 Å], forming a layered arrangement parallel to (001. The structure of the title compound is isotypic with that of the analogous nickel(II complex [Laachir et al. (2013. Acta Cryst. E69, m351–m352].

  17. Synthesis and Molecular Structure of 6-Amino-3-benzylmercapto-1,2,4-triazolo[3,4-f][1,2,4]triazin-8(7H-one

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    Gene-Hsiang Lee

    2006-03-01

    Full Text Available The title compound 6-amino-3-benzylmercapto-1,2,4-triazolo[3,4-f][1,2,4]-triazin-8(7H-one (4, molecular formula C11H10N6OS, was obtained by the reaction of3-amino-2-benzyl-6-hydrazino-1,2,4-triazin-5(2H-one (3 with carbon disulfide in awater/pyridine mixture. Compound 4 can also be synthesized by reacting6-amino-3(2Hmercapto-1,2,4-triazolo[3,4-f][1,2,4]triazin-8(7H-one (7 with benzylbromide in methanolic ammonia water. The compound crystallizes in the monoclinicspace group P21/c with a = 7.2926(15, b = 14.456(2, c = 11.436(2 å, β = 105.30(2°, V= 1162.9(4 å3 and Z = 4, resulting in a density Dcalc of 1.567 g/cm3. Molecules of 4 arelinked by extensive intermolecular N-H···N and N-H···O hydrogen bonding [graph set R22 (9]. The structure is further stabilized by π-π stacking interactions. 2

  18. Molecular and crystal structure of 2-((E)-[(4-Methylphenyl)imino]methyl)-4-nitrophenol: A redetermination

    Energy Technology Data Exchange (ETDEWEB)

    Kaynar, Nihal Kan, E-mail: nihal-kan84@windowslive.com [Ondokuz Mayıs University, Department of Physics, Faculty of Arts and Sciences (Turkey); Tanak, Hasan [Amasya University, Department of Physics, Faculty of Arts and Sciences (Turkey); Şahin, Songul [Ondokuz Mayıs University, Department of Chemistry, Faculty of Arts and Sciences (Turkey); Dege, Necmi [Ondokuz Mayıs University, Department of Physics, Faculty of Arts and Sciences (Turkey); Ağar, Erbil [Ondokuz Mayıs University, Department of Chemistry, Faculty of Arts and Sciences (Turkey); Yavuz, Metin [Ondokuz Mayıs University, Department of Physics, Faculty of Arts and Sciences (Turkey)

    2016-03-15

    The crystal structure of the title compound, C{sub 14}H{sub 12}N{sub 2}O{sub 3}, was recently determined as a mixture of its neutral (OH containing) and zwitterionic (NH containing) forms, in a 0.60 (4): 0.40 (4) ratio using the X-ray determination. In this study, the title compound has been characterized by FT-IR and X-ray diffraction. The redetermination showed that the title compound has only enol (OH) form because of lack of the NH stretching vibration in FT-IR spectrum. In addition, the molecular structure and tautomerism of the title compound have been discussed.

  19. Synthesis, characterization, crystal structure, and thermal analysis of 2-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl) acetamide

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, R. [University of Jammu, X-ray Crystallography Laboratory, Post-Graduate Department of Physics & Electronics (India); Nayak, P. S.; Narayana, B. [Mangalore University, Mangalagangotri, Department of Studies in Chemistry (India); Kant, R., E-mail: rkvk.paper11@gmail.com [University of Jammu, X-ray Crystallography Laboratory, Post-Graduate Department of Physics & Electronics (India)

    2015-12-15

    The title compound, C{sub 13}H{sub 14}O{sub 2}N{sub 3}Cl, has been synthesized by the reaction of chloroacetyl chloride with 4-aminoantipyrine in basic media and characterized by FT-IR, CHN elemental analysis, UV-Vis, TGA, DTA, DSC and single crystal X-ray diffraction. crystals are monoclinic, sp. gr. P2{sub 1}/c, a = 6.9994(6), b = 12.4035(13), c = 15.836(2) Å, β = 100.367(9)°, Z = 4. The crystal structure is stabilized by N–H···O and C–H···O interactions, the former interactions result in the formation of dimers corresponding to R{sub 2}{sup 2} (10) graphset motif and the dimers are further connected by C–H···O hydrogen bonding forming chains. In addition, the thermal stability of the compound was determined by TGA, DTA, DSC analysis, and absorption at λ{sub max} = 298 nm was determined by UV-Vis spectrophotometer.

  20. Low-temperature heat capacity and standard molar enthalpy of formation of 9-fluorenemethanol (C14H12O)

    International Nuclear Information System (INIS)

    Di, You-Ying; Tan, Zhi-Cheng.; Sun, Xiao-Hong; Wang, Mei-Han; Xu, Fen; Liu, Yuan-Fa; Sun, Li-Xian; Zhang, Hong-Tao

    2004-01-01

    Low-temperature heat capacities of the 9-fluorenemethanol (C 14 H 12 O) have been precisely measured with a small sample automatic adiabatic calorimeter over the temperature range between T=78 K and T=390 K. The solid-liquid phase transition of the compound has been observed to be T fus =(376.567±0.012) K from the heat-capacity measurements. The molar enthalpy and entropy of the melting of the substance were determined to be Δ fus H m =(26.273±0.013) kJ · mol -1 and Δ fus S m =(69.770±0.035) J · K -1 · mol -1 . The experimental values of molar heat capacities in solid and liquid regions have been fitted to two polynomial equations by the least squares method. The constant-volume energy and standard molar enthalpy of combustion of the compound have been determined, Δ c U(C 14 H 12 O, s)=-(7125.56 ± 4.62) kJ · mol -1 and Δ c H m compfn (C 14 H 12 O, s)=-(7131.76 ± 4.62) kJ · mol -1 , by means of a homemade precision oxygen-bomb combustion calorimeter at T=(298.15±0.001) K. The standard molar enthalpy of formation of the compound has been derived, Δ f H m compfn (C 14 H 12 O,s)=-(92.36 ± 0.97) kJ · mol -1 , from the standard molar enthalpy of combustion of the compound in combination with other auxiliary thermodynamic quantities through a Hess thermochemical cycle

  1. [μ-N,N′-Bis(2-aminoethylethane-1,2-diamine-κ4N1,N1′:N2,N2′]bis{[N,N′-bis(2-aminoethylethane-1,2-diamine-κ4N,N′,N′′,N′′′]cadmium} tetrakis(perchlorate

    Directory of Open Access Journals (Sweden)

    Hamid Goudarziafshar

    2012-09-01

    Full Text Available The centrosymmetric dinuclear cadmium title complex, [Cd2(C6H18N43](ClO44, was obtained by the reaction of N,N′-bis(2-aminoethylethane-1,2-diamine (trien with Cd(NO32·4H2O and sodium perchlorate in methanol. The CdII cation is coordinated by four N atoms of a non-bridging trien ligand and by two N atoms of a bridging trien ligand in a slightly distorted octahedral coordination geometry. The bridging ligand shares another two N atoms with a neighboring symmetry-equivalent CdII cation. The structure displays C—H...O and N—H...O hydrogen bonding. The perchlorate anion is disordered over two sets of sites in a 0.854 (7: 0.146 (7 ratio.

  2. Crystal structure and computational study of 2,4-dichloro-N-[(E-(5-nitrothiophen-2-ylmethylidene]aniline

    Directory of Open Access Journals (Sweden)

    Yavuz Köysal

    2016-08-01

    Full Text Available The title compound, C11H6Cl2N2O2S, is a Schiff base that incorporates an N-bound 2,4-dichlorophenyl and a C-bound 5-nitrothiophene ring. The molecule is approximately planar, the maximum deviation from the mean plane being 0.233 (4 Å for the C=N N atom. The dihedral angle between the benzene and thiophene rings is 9.7 (2°. The C=N double bond has an E configuration. The crystal structure features C—H...O hydrogen bonds,forming sheets parallel to (10-1, and π–π stacking interactions between symmetry-related thiophene and benzene rings, in which the distance between adjacent ring centroids is 3.707 (4 Å, forming a three-dimensional supramolecular structure. Geometric parameters from quantum-chemical calculations are in good agreement with experimental X-ray diffraction results.

  3. {4-Phenyl-1-[1-(1,3-thiazol-2-ylethylidene]thiosemicarbazidato}{4-phenyl-1-[1-(1,3-thiazol-2-ylethylidene]thiosemicarbazide}nickel(II chloride monohydrate

    Directory of Open Access Journals (Sweden)

    Ramaiyer Venkatraman

    2010-05-01

    Full Text Available In the title compound, [Ni(C12H11N4S2(C12H12N4S2]Cl·H2O, the NiII ion is chelated by two 2-acetylthiazole-3-phenylthiosemicarbazone ligands, forming a distorted octahedral complex. The metal ion is coordinated via the thiazole nitrogen, imine nitrogen and thione sulfur atoms from each thiosemicarbazone ligand, and two coordinating units lie almost perpendicular to each other give dihedral angle = 81.89 (1°]. One thiosemicarbazone unit is found to bind a chloride anion through two hydrogen bonds, while the other is linked with the disordered crystal water molecule. Two molecules are connected to each other through an intermolecular N—H...S interaction, forming a centrosymmetric dimer. Dimers are linked into sheets by π–π stacking of two phenyl rings [shortest C...C distance = 4.041 (3 Å].

  4. 4,5-Bis(isopropylsulfanylbenzene-1,2-dicarbonitrile

    Directory of Open Access Journals (Sweden)

    Xingcui Wu

    2010-04-01

    Full Text Available In the title compound, C14H16N2S2, the C atoms of the aromatic ring, the two cyanide groups and the two S atoms of the isopropylsulfanyl groups are almost coplanar [maximum deviation from the mean plane = 0.042 (7 Å]. In the crystal, inversion dimers linked by aromatic π–π stacking occur, with a centroid–centroid separation of 3.7543 (8 Å.

  5. 4-Benzyl-6-bromo-2-phenyl-4H-imidazo[4,5-b]pyridine

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    Y. Ouzidan

    2010-04-01

    Full Text Available The imidazopyridine fused ring in the title compound, C19H14BrN3, is almost coplanar with the phenyl ring at the 2-position of the five-membered ring [dihedral angle = 2.4 (1. The crystal structure features short Br...Br contacts [3.562 (1 Å].

  6. Crystal structure of 1-(2,4-dimethylphenyl-2-(4-trimethylsilyl-1H-1,2,3-triazol-1-ylethanone

    Directory of Open Access Journals (Sweden)

    G. B. Venkatesh

    2014-12-01

    Full Text Available The asymmetric unit of the title compound, C15H21N3OSi, contains two molecules with similar conformations (r.m.s. overlay fit for the 20 non-H atoms = 0.163 Å. The dihedral angles between the planes of the 1,2,3-triazole and 2,4-dimethylbenzene rings are 27.0 (3 and 19.5 (3°. In the crystal, molecules are linked by very weak C—H...O and C—H...N hydrogen bonds to generate [100] chains. The chains are cross-linked by C—H...π interactions.

  7. Characterization of a n+3C/n−4H SiC heterojunction diode

    Energy Technology Data Exchange (ETDEWEB)

    Minamisawa, R. A.; Mihaila, A. [Department of Power Electronics, ABB Corporate Research Center, CH-5405 Baden-Dättwil (Switzerland); Farkas, I.; Hsu, C.-W.; Janzén, E. [Semiconductor Materials, IFM, Linköping University, SE-58183 Linköping (Sweden); Teodorescu, V. S. [National Institute of Material Physics, R-077125 Bucharest-Măgurele (Romania); Afanas' ev, V. V. [Semiconductor Physics Laboratory, KU Leuven, 3001 Leuven (Belgium); Rahimo, M. [ABB Semiconductors, Fabrikstrasse 3, CH-5600 Lenzburg (Switzerland)

    2016-04-04

    We report on the fabrication of n + 3C/n-4H SiC heterojunction diodes (HJDs) potentially promising the ultimate thermal stability of the junction. The diodes were systematically analyzed by TEM, X-ray diffraction, AFM, and secondary ion mass spectroscopy, indicating the formation of epitaxial 3C-SiC crystal on top of 4H-SiC substrate with continuous interface, low surface roughness, and up to ∼7 × 10{sup 17 }cm{sup −3} dopant impurity concentration. The conduction band off-set is about 1 V as extracted from CV measurements, while the valence bands of both SiC polytypes are aligned. The HJDs feature opening voltage of 1.65 V, consistent with the barrier height of about 1.5 eV extracted from CV measurement. We finally compare the electrical results of the n + 3C/n-4H SiC heterojunction diodes with those featuring Si and Ge doped anodes in order to evaluate current challenges involved in the fabrication of such devices.

  8. N,N-Diethyl-4-[(E-(pyridin-3-yldiazenyl]aniline

    Directory of Open Access Journals (Sweden)

    Tatiana V. Timofeeva

    2013-08-01

    Full Text Available The molecule of the title compound, C15H18N4, adopts a trans conformation with respect to the diazo N=N bond. The dihedral angle between the benzene and pyridine rings in the molecule is 8.03 (5°. In the crystal, a weak C—H...π interaction arranges the molecules into a corrugated ribbon, with an antiparallel orientation of neighboring molecules propagating in the [100] direction.

  9. (3R,6S,7aS-3-Phenyl-6-(phenylsulfanylperhydropyrrolo[1,2-c]oxazol-5-one

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    Anthony D. Woolhouse

    2009-05-01

    Full Text Available Molecules of the title compound [systematic name: (2R,5S,7S-2-phenyl-7-phenylsulfanyl-1-aza-3-oxabicyclo[3.3.0]octan-8-one], C18H17NO2S, form high quality crystals even though they are only packed using C—H...O(carbonyl and weak C—H...S interactions. The dihedral angle between the aromatic rings is 85.53 (5°. The fused rings adopt envelope and twist conformations.

  10. N,N,N-Trimethyl-N-(methyl 5-deoxy-2,3-O-isopropylidene-β-d-ribofuranosid-5-ylammonium 4-methylbenzenesulfonate sesquihydrate

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    Barbara Dmochowska

    2013-07-01

    Full Text Available The structure of the title compound, [C12H24NO4][C7H7O3S]·1.5H2O, contains alternating layers parallel to (001 of hydrophobic and polar character, stabilized by C—H...O hydrogen bonding. The furan ring adopts an envelope conformation with the C(OMe atom as the flap, and the dioxolane ring is twisted about one of the O—C(methine bonds. A comparison to related compounds is presented. The tosylate-O atoms were disordered over two positions with the major component having a site occupancy factor = 0.566 (12. The structure was refined as a rotary twin with regard to rotation about the c axis with the contribution of the second component being 0.0048 (6. Solvate water molecules are highly disordered and were removed using the SQUEEZE procedure; the unit cell characteristics take into account the presence of the disordered solvent. High-resolution 1H and 13C NMR spectroscopic data are also presented.

  11. (Z-N-[3-(4-Bromobenzoyl-1,3-thiazolidin-2-ylidene]cyanamide

    Directory of Open Access Journals (Sweden)

    Ling Xu

    2010-12-01

    Full Text Available In the title compound, C11H8BrN3OS, the dihedral angle between the benzene and thiazolidine rings is 63.4 (2°. Intermolecular C—H...N interactions help to stabilize the crystal structure.

  12. (1R,2R,3R,4R,5S-2,3-Bis[(2S′-2-acetoxy-2-phenylacetoxy]-4-azido-1-[(2,4-dinitrophenylhydrazonomethyl]bicyclo[3.1.0]hexane

    Directory of Open Access Journals (Sweden)

    Robert McDonald

    2008-02-01

    Full Text Available In the title compound, C38H29N7O12, the five-membered ring adopts an envelope conformation in which the `flap' is cis to the cyclopropane group. This conformation is similar to those of other bicyclo[3.1.0]hexane analogues for which crystal structures have been reported. The absolute configuration of the stereogenic centers on the cyclopentane ring, as determined by comparison with the known configurations of the stereogenic centers in the (2S-2-acetoxy-2-phenylacetoxy groups, is 1(R, 2(R, 3(R, 4(R and 5(S. An intramolecular N—H...O hydrogen bond is present.

  13. Diethyl 4,4′-(ethane-1,2-diyldioxydibenzoate

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    Zhen Ma

    2011-07-01

    Full Text Available The title compound, C20H22O6, was obtained by the reaction of ethyl 4-hydroxybenzoate with 1,2-dichloroethane in dimethylformamide. The molecule lies around the crystallographic inversion center at (0,0,0, with the asymmetric unit consisting of one half of the molecule. The two ethyl groups are in trans positions. The ethyl, carboxyl, aryl and O—CH2 groups are coplanar with an r.m.s. deviation of 0.0208 (9 Å. The whole molecule is planar with an r.m.s. deviation of 0.0238 (9 Å for the 19 atoms used in the calculation and 0.0071 (9 Å for the two aryl groups in the molecule. A weak intermolecular C—H...O hydrogen bond and a C—H...π interaction help to consolidate the three-dimensional network.

  14. Poly[[[diaquacobalt(II]-bis[μ2-1,1′-(butane-1,4-diyldiimidazole-κ2N3:N3′

    Directory of Open Access Journals (Sweden)

    2009-03-01

    Full Text Available In the title compound, {[Co(C10H14N42(H2O2](NO32}n, the CoII ion lies on an inversion center and is six-coordinated in an octahedral environment by four N atoms from four different 1,1′-butane-1,4-diyldiimidazole ligands and two O atoms from the two water molecules. The CoII atoms are bridged by ligands, generating a two-dimensional (4,4-network. Adjacent fishnet planes are linked to the nitrate anions via O—H...O hydrogen bonds, forming a three-dimensional supramolecular structure.

  15. 1-(4-Methyl­phenyl­sulfon­yl)-5,6-di­nitro-1H-indazole

    Science.gov (United States)

    Oulemda, Bassou; Rakib, El Mostapha; Abbassi, Najat; Saadi, Mohamed; El Ammari, Lahcen

    2014-01-01

    In the title compound, C14H10N4O6S, the indazole ring system is almost perpendicular to the tosyl ring, as indicated by the dihedral angle of 89.40 (9)° between their planes. The dihedral angles between the indazole system and the nitro groups are 57.0 (3) and 31.9 (3)°. In the crystal, mol­ecules are linked by C—H⋯O inter­actions, forming chains running along [100]. PMID:24526962

  16. 2-Amino-4-(4-bromophenyl-8-trifluoromethyl-3,4-dihydropyrimido[1,2-a][1,3,5]triazin-6(5H-onePart 13 in the series `Fused heterocyclic systems with an s-triazine ring'. For Part 12, see Dolzhenko et al. (2008b.

    Directory of Open Access Journals (Sweden)

    Anton V. Dolzhenko

    2009-04-01

    Full Text Available The title compound, C13H9BrF3N5O, crystallizes with two independent molecules in the asymmetric unit. The pyrimidine rings of the molecules are planar [maximum deviations 0.053 (3 and 0.012 (3 Å], while the triazine rings adopt flattened half-boat conformations with the p-bromophenyl rings in the flagpole positions. The crystal packing is stabilized by a three-dimensional network of intermolecular N—H...N, N—H...O and N—H...F hydrogen bonds.

  17. Integral measurement of the $^{12}$C(n,p)$^{12}$B reaction up to 10 GeV

    CERN Document Server

    Žugec, P; Bosnar, D; Ventura, A; Mengoni, A; Altstadt, S; Andrzejewski, J; Audouin, L; Barbagallo, M; Bécares, V; Bečvář, F; Belloni, F; Berthoumieux, E; Billowes, J; Boccone, V; Brugger, M; Calviani, M; Calviño, F; Cano-Ott, D; Carrapiço, C; Cerutti, F; Chiaveri, E; Chin, M; Cortés, G; Cortés-Giraldo, M.A; Cosentino, L; Diakaki, M; Domingo-Pardo, C; Dressler, R; Duran, I; Eleftheriadis, C; Ferrari, A; Finocchiaro, P; Fraval, K; Ganesan, S; García, A R; Giubrone, G; Gómez-Hornillos, M B; Gonçalves, I F; González-Romero, E; Griesmayer, E; Guerrero, C; Gunsing, F; Gurusamy, P; Heinitz, S; Jenkins, D G; Jericha, E; Käppeler, F; Karadimos, D; Kivel, N; Kokkoris, M; Krtička, M; Kroll, J; Langer, C; Lederer, C; Leeb, H; Leong, L S; Meo, S Lo; Losito, R; Manousos, A; Marganiec, J; Martínez, T; Massimi, C; Mastinu, P; Mastromarco, M; Mendoza, E; Milazzo, P M; Mingrone, F; Mirea, M; Mondalaers, W; Musumarra, A; Paradela, C; Pavlik, A; Perkowski, J; Plompen, A; Praena, J; Quesada, J; Rauscher, T; Reifarth, R; Riego, A; Roman, F; Rubbia, C; Sarmento, R; Saxena, A; Schillebeeckx, P; Schmidt, S; Schumann, D; Tagliente, G; Tain, J L; Tarrío, D; Tassan-Got, L; Tsinganis, A; Valenta, S; Vannini, G; Variale, V; Vaz, P; Versaci, R; Vermeulen, M J; Vlachoudis, V; Vlastou, R; Wallner, A; Ware, T; Weigand, M; Weiß, C; Wright, T

    2016-01-01

    The integral measurement of the $^{12}$C(n,p)$^{12}$B reaction was performed at the neutron time of flight facility n_TOF at CERN. The total number of $^{12}$B nuclei produced per neutron pulse of the n_TOF beam was determined using the activation technique in combination with a time of flight technique. The cross section is integrated over the n_TOF neutron energy spectrum from reaction threshold at 13.6 MeV to 10 GeV. Having been measured up to 1 GeV on basis of the $^{235}$U(n,f) reaction, the neutron energy spectrum above 200 MeV has been reevaluated due to the recent extension of the cross section reference for this particular reaction, which is otherwise considered a standard up to 200 MeV. The results from the dedicated GEANT4 simulations have been used to evaluate the neutron flux from 1 GeV up to 10 GeV. The experimental results related to the $^{12}$C(n,p)$^{12}$B reaction are compared with the evaluated cross sections from major libraries and with the predictions of different GEANT4 models, which m...

  18. (E-4-(2,5-Dimethoxybenzylidene-2-phenyl-1,3-oxazol-5(4H-one

    Directory of Open Access Journals (Sweden)

    Abdullah Mohamed Asiri

    2009-08-01

    Full Text Available The central azalactone ring in the title compound, C18H15NO4, is planar (r.m.s. deviation 0.05, 0.12 Å in both independent molecules comprising the asymmetric unit. The benzylidene substituent is coplanar with this ring [dihedral angle between the planes = 1.8 (1° in the first molecule and 2.8 (1° in the second], as is the phenyl substitutent [dihedral angle between rings = 4.6 (1 and 9.7 (1°, respectively].

  19. 1,2-Bis(4-ethynylphenyldisulfane

    Directory of Open Access Journals (Sweden)

    Hong-Jun Zhu

    2010-03-01

    Full Text Available In the title compound, C16H10S2, the S atoms are almost coplanar with the benzene rings to which they are bonded [deviations of 0.092 (1 and 0.022 (1 Å from their respective ring planes]. The benzene rings enclose a dihedral angle of 79.17 (3°. An intramolecular C—H...S hydrogen bond results in the formation of a five-membered ring. In the crystal structure, molecules are stacked parallel to the a axis direction. π–π interactions between benzene rings are present, with a face-to-face stacking distance of 3.622 (10 Å.

  20. 1,4,9,12-Tetramethoxy-14-octyl-5,8-dihydrodiindolo[3,2-b;2′,3′-h]carbazole with an unknown solvent

    Directory of Open Access Journals (Sweden)

    Norma Wrobel

    2017-03-01

    Full Text Available The title compound, 2C36H39N3O4·H2O, is a linear π-conjugated ladder oligomer with an alkyl chain on the central nitrogen atom. This diindolocarbazole, prepared via a twofold Cadogan reaction, adopts a sligthly convex shape, anti to the disordered octyl group. The unit cell contains nine molecules of the title compound and half a water molecule per main molecule. The water molecule forms hydrogen bridges, connecting the carbazole-NH and methoxy groups of different molecules. The crystal contains solvent molecules which are located in a channel parallel to the c axis. It was not possible to determine the position and nature of the solvent (a mixure of choroform, n-pentane and DMSO. The SQUEEZE [Spek (2015. Acta Cryst. C71, 9–18] option of PLATON was used to model the missing electron density. The given chemical formula and other crystal data do not take into account these solvent molecules.

  1. 12,12′-[2,2′-Oxybis(ethane-2,1-diylbis(oxy]bis[(Rp-4-bromo[2.2]paracyclophane

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    Bing Hong

    2011-04-01

    Full Text Available The title compound, C36H36Br2O3, was synthesized from (Rp-4-bromo-12-hydroxy[2.2]paracyclophane and oxydiethane-2,1-diyl bis(4-methylbenzenesulfonate. The crystal packing exhibits a short O...Br interaction [Br...O = 3.185 (3 Å] and a weak intermolecular C—H...O contact.

  2. 10-Ethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl-10H-phenothiazine

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    Li-Cheng Sun

    2012-03-01

    Full Text Available In the title compound, C17H15N3OS, the phenothiazine ring system is slightly bent, with a dihedral angle of 13.68 (7° between the benzene rings. The dihedral angle between the oxadiazole ring and the adjacent benzene ring is 7.72 (7°. In the crystal, a π–π interaction with a centroid–centroid distance of 3.752 (2 Å is observed between the benzene rings of neighbouring molecules.

  3. [4,6-Dimethylpyrimidine-2(1H-thione-κS]iodidobis(triphenylphosphane-κPcopper(I

    Directory of Open Access Journals (Sweden)

    Chaveng Pakawatchai

    2012-06-01

    Full Text Available In the mononuclear title complex, [CuI(C6H8N2S(C18H15P2], the CuI ion is in a slightly distorted tetrahedral coordination geometry formed by two P atoms from two triphenylphosphane ligands, one S atom from a 4,6-dimethylpyrimidine-2(1H-thione ligand and one iodide ion. There is an intramolecular N—H...I hydrogen bond. In the crystal, π–π stacking interactions [centroid–centroid distance = 3.594 (1 Å] are observed.

  4. (E)-6-Amino-1,3-dimethyl-5-[(pyridin-2-yl-methyl-idene)amino]-pyrimidine-2,4(1H,3H)-dione.

    Science.gov (United States)

    Booysen, Irvin; Hlela, Thulani; Ismail, Muhammed; Gerber, Thomas; Hosten, Eric; Betz, Richard

    2011-09-01

    In the title compound, C(12)H(13)N(5)O(2), a Schiff-base-derived chelate ligand, the non-aromatic heterocycle and its substituents essentially occupy one common plane (r.m.s. of fitted non-H atoms = 0.0503 Å). The N=C bond is E-configured. Intra-cyclic angles in the pyridine moiety cover the range 117.6 (2)-124.1 (2)°. Intra- and inter-molecular N-H⋯N and N-H⋯O hydrogen bonds are observed in the crystal structure, as are intra- and inter-molecular C-H⋯O contacts which, in total, connect the mol-ecules into a three-dimensional network. The shortest ring-centroid-to-ring-centroid distance of 3.5831 (14) Å is between the two different types of six-membered rings.

  5. 2-Phenyl-7-(4-pyridylmethylamino-1,2,4-triazolo[1,5-a][1,3,5]triazin-5(4H-oneFused heterocyclic systems with s-triazine ring. Part 17. For part 16, see Dolzhenko et al. (2011.

    Directory of Open Access Journals (Sweden)

    Lip Lin Koh

    2011-01-01

    Full Text Available In the title compound, C16H13N7O, the 1,2,4-triazolo[1,5-a][1,3,5]triazine heterocyclic system is essentially planar (r.m.s. deviation = 0.0375 Å. The attached benzene ring lies almost in the mean plane of 1,2,4-triazolo[1,5-a][1,3,5]triazine [dihedral angle = 1.36 (23°], while the pyridine ring is turned out of this plane by the aminomethyl bridge [dihedral angle = 69.22 (9°]. The amino group H atom is involved in intramolecular hydrogen bonding with a triazole N atom. In the crystal, molecules are connected via C(=ONH...N hydrogen bonds into C(11 chains parallel to [100]. The amino group H atom acts as a hydrogen-bond donor, forming an NH...O=C hydrogen bond with the carbonyl O atom, which links the molecules into C(6 chains running along [011] and [01overline{1}].

  6. Properties of thermally oxidized and nitrided Zr-oxynitride thin film on 4H-SiC in diluted N{sub 2}O ambient

    Energy Technology Data Exchange (ETDEWEB)

    Wong, Yew Hoong [Energy Efficient and Sustainable Semiconductor Research Group, School of Materials and Mineral Resources Engineering, Engineering Campus, Universiti Sains Malaysia, 14300, Nibong Tebal, Seberang Perai Selatan, Penang (Malaysia); Cheong, Kuan Yew, E-mail: cheong@eng.usm.my [Energy Efficient and Sustainable Semiconductor Research Group, School of Materials and Mineral Resources Engineering, Engineering Campus, Universiti Sains Malaysia, 14300, Nibong Tebal, Seberang Perai Selatan, Penang (Malaysia)

    2012-10-15

    A systematic investigation on the structural, chemical, and electrical properties of thermally oxidized and nitrided sputtered Zr thin film in various N{sub 2}O ambient (10-100%) at 500 Degree-Sign C for 15 min to form Zr-oxynitride on 4H-SiC substrate has been carried out. The chemical composition, depth profile analysis, and energy band alignment have been evaluated by X-ray photoelectron spectrometer. Zr-oxynitride layer and its interfacial layer comprised of compounds related to Zr-O, Zr-N, Zr-O-N, Si-N, and/or C-N were identified. A model related to the oxidation and nitridation mechanism has been suggested. Supportive results related to the model were obtained by energy filtered transmission electron microscopy, X-ray diffraction, and Raman analyses. A proposed crystal structure was employed to elucidate the surface roughness and topographies of the samples, which were characterized by atomic force microscopy. The electrical results revealed that 10% N{sub 2}O sample has possessed the highest breakdown field and reliability. This was owing to the confinement of nitrogen-related compounds of Zr-O-N and/or Zr-N at or near interfacial layer region, smaller grain with finer structure on the surface, the lowest interface trap density, total interface trap density, and effective oxide charge, and highest barrier height between conduction band edge of oxide and semiconductor. -- Highlights: Black-Right-Pointing-Pointer Zr-oxynitride as the gate oxide deposited on 4H-SiC substrate. Black-Right-Pointing-Pointer Simultaneous oxidation and nitridation of sputtered Zr thin film on 4H-SiC using various concentrations of N{sub 2}O gas. Black-Right-Pointing-Pointer Presence of interfacial layer comprised of mixed compounds related to Zr-O, Zr-N, Zr-O-N, Si-N, and/or C-N. Black-Right-Pointing-Pointer The highest electrical breakdown and highest reliability at diluted N{sub 2}O of 10%.

  7. 6-Butyl-5-(4-methoxyphenoxy-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H-one

    Directory of Open Access Journals (Sweden)

    Hong-Mei Wang

    2009-12-01

    Full Text Available The asymmetric unit of the title compound, C21H21N5O3, consists of two geometrically similar molecules. The fused rings of the triazolo[4,5-d]pyrimidine system are nearly coplanar, making dihedral angels of 1.48 (18 and 1.34 (16°, and the phenyl rings are twisted by 12.3 (1 and 8.7 (1° with respect to the triazolopyrimidine plane. The ethyl groups of the n-butyl side chains are disordered over two sites in each of the independent molecules, the ratios of occupancies being 0.60:0.40 and 0.61:0.39.

  8. Implications for Extraterrestrial Hydrocarbon Chemistry: Analysis of Ethylene (C{sub 2}H{sub 4}) and D4-Ethylene (C{sub 2}D{sub 4}) Ices Exposed to Ionizing Radiation via Combined Infrared Spectroscopy and Reflectron Time-of-flight Mass Spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Abplanalp, Matthew J.; Kaiser, Ralf I., E-mail: ralfk@hawaii.edu [W. M. Keck Research Laboratory in Astrochemistry, University of Hawaii at Manoa, Honolulu, HI 96822 (United States)

    2017-02-20

    The processing of the hydrocarbon ice, ethylene (C{sub 2}H{sub 4}/C{sub 2}D{sub 4}), via energetic electrons, thus simulating the processes in the track of galactic cosmic-ray particles, was carried out in an ultrahigh vacuum apparatus. The chemical evolution of the ices was monitored online and in situ utilizing Fourier transform infrared spectroscopy (FTIR) and during temperature programmed desorption, via a quadrupole mass spectrometer utilizing electron impact ionization (EI-QMS) and a reflectron time-of-flight mass spectrometer utilizing a photoionization source (PI-ReTOF-MS). Several previous in situ studies of ethylene ice irradiation using FTIR were substantiated with the detection of six products: [CH{sub 4} (CD{sub 4})], acetylene [C{sub 2}H{sub 2} (C{sub 2}D{sub 2})], the ethyl radical [C{sub 2}H{sub 5} (C{sub 2}D{sub 5})], ethane [C{sub 2}H{sub 6} (C{sub 2}D{sub 6})], 1-butene [C{sub 4}H{sub 8} (C{sub 4}D{sub 8})], and n -butane [C{sub 4}H{sub 10} (C{sub 4}D{sub 10})]. Contrary to previous gas phase studies, the PI-ReTOF-MS detected several groups of hydrocarbon with varying degrees of saturation: C{sub n}H{sub 2n+2} (n = 410), C{sub n}H{sub 2n} ( n = 2–12, 14, 16), C{sub n}H{sub 2n−2} ( n = 3–12, 14, 16), C{sub n}H{sub 2n−4} (n = 412, 14, 16), C{sub n}H{sub 2n−6} (n = 410, 12), C{sub n}H{sub 2n−8} ( n = 6–10), and C{sub n}H{sub 2n−10} ( n = 6–10). Multiple laboratory studies have shown the facile production of ethylene from methane, which is a known ice constituent in the interstellar medium. Various astrophysically interesting molecules can be associated with the groups detected here, such as allene/methylacetylene (C{sub 3}H{sub 4}) or 1, 3-butadiene (C{sub 4}H{sub 6}) and its isomers, which have been shown to lead to polycyclic aromatic hydrocarbons. Finally, several hydrocarbon groups detected here are unique to ethylene ice versus ethane ice and may provide understanding of how complex hydrocarbons form in astrophysical

  9. (1R,2R-N,N′-Bis(ferrocenylmethyl-1,2-diphenylethane-1,2-diamine

    Directory of Open Access Journals (Sweden)

    Yi Guo

    2010-08-01

    Full Text Available The title compound, [Fe2(C5H52(C26H26N2], was synthesized from a chiral diamine and ferrocenecarboxaldehyde and subsequent reduction with NaBH4. It has two chiral centers which both exhibit an R configuration. Two ferrocene groups are present in the molecular structure, with their cyclopentadienyl ring planes showing an almost perpendicular arrangement [dihedral angle 88.6 (1°].

  10. Synthesis and X-ray structure of the dysprosium(III complex derived from the ligand 5-chloro-1,3-diformyl-2-hydroxybenzene-bis-(2-hydroxybenzoylhydrazone [Dy2(C22H16ClN4O53](SCN 3.(H2O.(CH3OH

    Directory of Open Access Journals (Sweden)

    Aliou H. Barry

    2003-12-01

    Full Text Available The title compound [Dy2(C22H16ClN4O53](SCN 3.(H2O.(CH3OH has been synthesized and its crystal structure determined by single X-ray diffraction at room temperature. The two nine coordinated Dy(III are bound to three macromolecules ligand through the phenolic oxygens of the p-chlorophenol moieties, the nitrogen atoms and the carbonyl functions of the hydrazonic moieties. The phenolic oxygen atoms of the 2-hydroxybenzoyl groups are not bonded to the metal ions. In the bases of the coordination polyhedra the six Dy-N bonds are in the range 2.563(13-2.656(13 Å and the twelve Dy-O bonds are in the range 2.281(10-2.406(10 Å.

  11. Double Z-scheme ZnO/ZnS/g-C3N4 ternary structure for efficient photocatalytic H2 production

    Science.gov (United States)

    Dong, Zhifang; Wu, Yan; Thirugnanam, Natarajan; Li, Gonglin

    2018-02-01

    In the present work, a novel ZnO/ZnS/g-C3N4 ternary nanocomposite with double Z-scheme heterojunction has been designed via a two-step facile chemical conversion route. The spherical ZnS nanoparticles were uniformly loaded onto ZnO nanoflowers surface. And then the ZnO/ZnS nanocomposite was further hybridized with g-C3N4 nanosheets. Ternary ZnO/ZnS/g-C3N4 nanocomposite displays the largest specific surface area (about 76.2 m2/g), which provides plentiful activated sites for photocatalytic reaction. Furthermore, the ternary material exhibits the highest methylene blue photodegradation rate of about 0.0218 min-1 and the optimum photocatalytic H2 production (1205 μmol/g) over water splitting at 4 h under solar light irradiation. Moreover, it showed the highest photocurrent effect and the minimum charge-transfer resistance. These results implied that the higher photoactivity of ZnO/ZnS/g-C3N4 nanocomposite could be attributed to the multi-steps charge transfer and effective electron-hole separation in the double Z-scheme system.

  12. Triphenyl{(E-4-[4-(phenyldiazenylphenyl]-4H-1,2,4-triazol-1-yl}boron

    Directory of Open Access Journals (Sweden)

    Daisuke Urakami

    2009-10-01

    Full Text Available In the title compound, C32H26BN5 or [(C14H11N5B(C6H53], the B atom is approximately tetrahedrally coordinated. The diazo unit is in a trans conformation, which is generally more stable than a cis one for aromatic azo compounds. The crystal structure features very weak C—H...π interactions. The dihedral angles between the central benzene ring and the terminal rings in the heterocycle are 62.64, 73.54 and 61.60°.

  13. Three closely related 4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridines: synthesis, molecular conformations and hydrogen bonding in zero, one and two dimensions.

    Science.gov (United States)

    Sagar, Belakavadi K; Harsha, Kachigere B; Yathirajan, Hemmige S; Rangappa, Kanchugarakoppal S; Rathore, Ravindranath S; Glidewell, Christopher

    2017-03-01

    In each of 1-(4-fluorophenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine, C 21 H 19 F 4 N 3 O 2 S, (I), 1-(4-chlorophenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine, C 21 H 19 ClF 3 N 3 O 2 S, (II), and 1-(3-methylphenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine, C 22 H 22 F 3 N 3 O 2 S, (III), the reduced pyridine ring adopts a half-chair conformation with the methylsulfonyl substituent occupying an equatorial site. Although compounds (I) and (II) are not isostructural, having the space groups Pbca and P2 1 2 1 2 1 , respectively, their molecular conformations are very similar, but the conformation of compound (III) differs from those of (I) and (II) in the relative orientation of the N-benzyl and methylsulfonyl substituents. In compounds (II) and (III), but not in (I), the trifluoromethyl groups are disordered over two sets of atomic sites. Molecules of (I) are linked into centrosymmetric dimers by C-H...π(arene) hydrogen bonds, molecules of (II) are linked by two C-H...O hydrogen bonds to form ribbons of R 3 3 (18) rings, which are themselves further linked by a C-Cl...π(arene) interaction, and a combination of C-H...O and C-H...π(arene) hydrogen bonds links the molecules of (III) into sheets. Comparisons are made with the structures of some related compounds.

  14. μ-4,4′-Bipyridine-κ2N:N′-bis[aqua(4,4′-bipyridine-κN(l-valinato-κ2N,Ocopper(II] dinitrate dihydrate

    Directory of Open Access Journals (Sweden)

    Mao-Chun Hong

    2008-02-01

    Full Text Available In the title dinuclear complex, [Cu2(C5H10NO22(C10H8N23(H2O2](NO32·2H2O, each of the two l-valinate anions chelates a CuII center through the amino N and carboxylate O atom, forming a five-membered ring. A 4,4′-bipyridine molecule bridges two water-coordinated Cu atoms, each of which is connected to another 4,4′-bipyridine, giving rise to a square-pyramidal coordination geometry for the CuII centers. The dinuclear dications, nitrate anions and uncoordinated water molecules are linked into a two-dimensional structure.

  15. Crystal structure of 2-bromo-1,4-dihydroxy-9,10-anthraquinone

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    Wataru Furukawa

    2014-10-01

    Full Text Available In an attempt to brominate 1,4-dipropoxy-9,10-anthraquinone, a mixture of products, including the title compound, C14H7BrO4, was obtained. The molecule is essentially planar (r.m.s. deviation = 0.029 Å and two intramolecular O—H...O hydrogen bonds occur. In the crystal, the molecules are linked by weak C—H...O hydrogen bonds, Br...O contacts [3.240 (5 Å], and π–π stacking interactions [shortest centroid–centroid separation = 3.562 (4 Å], generating a three-dimensional network.

  16. (1S*,2S*,4R*,5R*-Cyclohexane-1,2,4,5-tetracarboxylic acid

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    Akira Uchida

    2014-01-01

    Full Text Available The title compound, C10H12O8, a prospective raw material for colourless polyimides which are applied to electronic and microelectronic devices, lies about an inversion centre and the cyclohexane ring adopts a chair conformation. Two crystallographycally independent carboxylic acid groups on adjacent C atoms are in equatorial positions, resulting in a mutually trans conformation. In the crystal, O—H...O hydrogen bonds around an inversion centre and a threefold rotoinversion axis, respectively, form an inversion dimer with an R22(8 motif and a trimer with an R33(12 motif.

  17. Ethyl 13-(4-chlorophenyl-11-methyl-6-oxo-5-phenyl-8-thia-3,4,5,10-tetraazatricyclo[7.4.0.02,7]trideca-1(9,2(7,3,10,12-pentaene-12-carboxylate

    Directory of Open Access Journals (Sweden)

    Elham A. Al-Taifi

    2016-05-01

    Full Text Available In the title molecule, C24H17ClN4O3S, the central tricyclic moiety is twisted slightly, as indicated by the dihedral angles of 4.86 (5 and 0.97 (6°, respectively, between the five-membered ring and the C3N3 and pyridyl rings. Additionally, the chlorobenzene ring makes a dihedral angle of 65.80 (5° with the pyridyl ring. Weak C—H...O, C—Cl...N [3.0239 (13 Å] and π–π stacking interactions [inter-centroid distance between thienyl rings = 3.6994 (8 Å, and between thienyl and pyridyl rings = 3.7074 (8 Å] contribute to the molecular packing. The ethyl group in the ester moiety is disordered over two sets of sites, with the major component having an occupancy of 0.567 (11.

  18. Specific primary ionization induced by minimum ionizing electrons in CH4, C2H6, C3H8, i-C4H10, Ar, DME,TEA and TMAE

    International Nuclear Information System (INIS)

    Melamud, G.; Breskin, A.; Chechik, R.; Pansky, A.

    1992-10-01

    Specific primary ionization induced by minimum ionizing electrons has been measured in several gases and vapors. Charges deposited by β-electrons in a low pressure gas, were collected, amplified by a multistep gaseous electron multiplier and counted. The high counting efficiency of the multiplier provided results of systematically higher values as compared to existing data. The respective values of the specific primary ionization in CH 4 C 2 H 6 , C 3 H 8 ,i-C 4 H 10 , Argon, Dimethylether, Triethylamine and Tetrakis(dimethylamino) ethylene are: 0.034, 0.065, 0.095, 0.12, 0.03, 0.082, 0.0195 and 0.370 clusters/cm*Torr. We present the experimental method and discuss the results and their accuracy. (authors)

  19. N,N-Diethylanilinium 2,4-dioxo-5-(2,4,6-trinitrophenyl-1,2,3,4-tetrahydropyrimidin-6-olate

    Directory of Open Access Journals (Sweden)

    Manickam Buvaneswari

    2011-12-01

    Full Text Available In the crystal structure of the title molecular salt, C10H16N+·C10H4N5O9−, the components are linked through a N—H...O hydrogen bonds. R22(8 ring motifs are formed between inversion-related barbiturate residues. Two intramoleculer N—H...O hydrogen bonds are observed in the anion. The dihedral angle between 2,4,6-trinitrophenyl and barbiturate rings is 53.6 (2°. The N,N-diethylamine substituent is disordered and was modeled as two geometrically equivalent conformers with occupancies of 0.737 (2 and 0.273 (2.

  20. 4-(4,4-Difluoro-1,3,5,7-tetramethyl-3a-aza-4a-azonia-4-borata-s-indacen-8-ylbenzonitrile

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    Yuting Chen

    2011-04-01

    Full Text Available The title compound, C20H18BF2N3, contains one C9BN2 (Bodipy framework and one cyanobenzyl group. The Bodipy framework is essentially planar with a maximum deviation of 0.041 (2 Å. The introduction of two methyl groups at positions 1 and 7 of s-indacene in the Bodipy unit results in almost orthogonal configuration between the mean plane of the Bodipy unit and the cyanobenzyl group [dihedral angle = 89.78 (4°].

  1. (μ-3-Acetyl-5-carboxylato-4-methylpyrazolido-1:2κ4N2,O3:N1,O5-μ-chlorido-tetrapyridine-1κ2N,2κ2N-chlorido-1κCl-dicopper(II propan-2-ol solvate

    Directory of Open Access Journals (Sweden)

    Sergey Malinkin

    2009-10-01

    Full Text Available The title compound, [Cu2(C7H6N2O3Cl2(C5H5N4C3H8O, is a binuclear pyrazolate complex, in which the two CuII atoms have different coordination numbers and are connected by a bridging Cl atom. One CuII atom has a distorted square-pyramidal coordination environment formed by two pyridine N atoms, one bridging Cl atom and an N,O-chelating pyrazolate ligand. The other CuII atom adopts an octahedral geometry defined by two pyridine N atoms at the axial positions, two Cl atoms and the coordinated pyrazolate ligand in the equatorial plane. An O—H...O hydrogen bond connects the complex molecules and propan-2-ol solvent molecules into pairs. These pairs form columns along the a axis.

  2. N,N′-Bis(2-hydroxy-3-ethoxybenzylidenebutane-1,4-diamine

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    Hoong-Kun Fun

    2009-04-01

    Full Text Available The title Schiff base compound, C22H28N2O4, lies across a crystallographic inversion centre and adopts an E configuration with respect to the C=N bond. Pairs of weak intermolecular C—H...O interactions link neighbouring molecules into dimers with an R22(28 ring motif. The crystal structure is stabilized by intermolecular C—H...π interactions. An intramolecular O—H...N hydrogen bond occurs.

  3. 3H-1,2-Benzodithiole-3-thione

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    Khaled Boukebbous

    2016-10-01

    Full Text Available The almost planar (r.m.s. deviation = 0.034 Å title compound, C7H4S3, was synthesized by reacting 2,2-dithiodibenzoic acid with phosphorus pentasulfide in xylene solution. In the crystal, short S...S [3.3727 (14, 3.3765 (13 and 3.4284 (13 Å] contacts and aromatic π–π stacking [shortest centroid–centroid separation = 3.618 (2 Å] are observed.

  4. 4-{2-Methoxy-6-[(4-methylphenyliminomethyl]phenoxy}phthalonitrile

    Directory of Open Access Journals (Sweden)

    Orhan Büyükgüngör

    2009-05-01

    Full Text Available In the molecule of the title compound, C23H17N3O2, the methoxyphenyl ring is oriented at dihedral angles of 13.34 (12 and 88.83 (12° with respect to the methylphenyl and phthalonitrile rings, respectively; the dihedral angle between methylphenyl and phthalonitrile rings is 89.67 (10°. In the crystal structure, weak intermolecular C—H...N interactions link molecules into chains. A weak C—H...π interaction is also found..

  5. Synthesis, X-ray Single Crystal Structure, Molecular Docking and DFT Computations on N-[(1E)-1-(2H-1,3-Benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propylidene]-hydroxylamine: A New Potential Antifungal Agent Precursor.

    Science.gov (United States)

    Al-Wabli, Reem I; Al-Ghamdi, Alwah R; Ghabbour, Hazem A; Al-Agamy, Mohamed H; Monicka, James Clemy; Joe, Issac Hubert; Attia, Mohamed I

    2017-02-28

    Mycoses are serious health problem, especially in immunocompromised individuals. A new imidazole-bearing compound containing an oxime functionality was synthesized and characterized with different spectroscopic techniques to be used for the preparation of new antifungal agents. The stereochemistry of the oxime double bond was unequivocally determined via the single crystal X-ray technique. The title compound 4 , C 13 H 13 N₃O₃·C₃H₈O, crystallizes in the monoclinic space group P 2₁with a = 9.0963(3) Å, b = 14.7244(6) Å, c = 10.7035(4) Å, β = 94.298 (3)°, V = 1429.57(9) ų, Z = 2. The molecules were packed in the crystal structure by eight intermolecular hydrogen bond interactions. A comprehensive spectral analysis of the title molecule 4 has been performed based on the scaled quantum mechanical (SQM) force field obtained by density-functional theory (DFT) calculations. A molecular docking study illustrated the binding mode of the title compound 4 into its target protein. The preliminary antifungal activity of the title compound 4 was determined using a broth microdilution assay.

  6. cis,trans-Dicarbonyldichlorido(1,10-phenanthroline-5,6-dione-κ2N,N′ruthenium(II

    Directory of Open Access Journals (Sweden)

    Tsugiko Takase

    2017-02-01

    Full Text Available In the title compound, [RuCl2(C12H6N2O2(CO2], the RuII atom (site symmetry ..2 adopts a distorted octahedral coordination sphere defined by two carbonyl C atoms, two Cl− anions and two N atoms from the chelating 1,10-phenanthroline-5,6-dione (phendione ligand. The carbonyl ligands are cis to each other, while the Cl atoms are trans. In the phendione ligand, the C=O [1.239 (5 Å] and the C—C [1.537 (5 Å] bond lengths in the diketone moiety have typical values. In the crystal, C—H...Cl and C—H...O hydrogen bonds lead to the formation of a three-dimensional supramolecular network.

  7. Synthesis and crystal structure of 4-(2-ammonioethylmorpholin-4-ium dichloridodiiodidocadmate/chloridotriiodidocadmate (0.90/0.10

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    Najla Mahbouli Rhouma

    2016-10-01

    Full Text Available The crystal structure of the title compound, (C6H16N2O[CdCl1.90I2.10], a new organic–inorganic hybrid salt synthesized in the form of single crystals, consists of discrete statistically distributed dichloridodiiodidocadmate/chloridotriiodidocadmate anions (occupancy ratio 0.90:0.10 and 4-(2-ammonioethylmorpholin-4-ium cations, [NH3(CH22NH(CH24O]2+. The cations are linked by intermolecular N—H...O hydrogen bonds, forming corrugated chains extending parallel to the c axis. The [CdCl1.90I2.10]2− tetrahalidocadmate anions lie between the chains to maximize the electrostatic interactions and are connected with the organic cations via N—H...Cl and C—H...Cl(I hydrogen bonds developing in the ab plane and leading to the formation of a three-dimensional network structure. The tetracoordinate CdII atom has a distorted tetrahedral conformation, with a τ4 index of 0.87.

  8. 4-[(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-ylphenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3(2H-one ethanol hemisolvate

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    Hoong-Kun Fun

    2009-01-01

    Full Text Available The asymmetric unit of the title compound, C27H24N4O2·0.5C2H6O, comprises two crystallographically independent molecules (A and B with slightly different conformations, and one ethanol molecule of crystallization. Intramolecular C—H...O and O—H...O hydrogen bonds generate six- and eight-membered rings, producing S(6 and S(8 ring motifs, respectively. In molecule A, one of the benzene rings is disordered over two positions, with site-occupancy factors of 0.542 (11 and 0.458 (11. The dihedral angles between the central benzene ring and the two outer benzene rings are 73.88 (9 and 82.6 (2/88.9 (2° in molecule A, and 80.81 (8 and 79.38 (8° in molecule B. In the crystal structure, molecules form infinite one-dimensional chains in the (101 plane. The crystal structure is stabilized by intermolecular O—H...N, N—H...N, N—H...O and C—H...O hydrogen bonds, weak C—H...π and π–π [centroid–centroid = 3.5496 (1 Å] interactions.

  9. (4-Chloroacetanilido-κ2N,Obis[2-(pyridin-2-ylphenyl-κ2C1,N]iridium(III

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    Lijun Sun

    2013-02-01

    Full Text Available In the neutral mononuclear iridium(III title compound, [Ir(C8H7ClNO(C11H8N2], the IrIII atom adopts an octahedral geometry, and is coordinated by two 2-phenylpyridyl ligands and one anionic 4-chloroacetanilide ligand. The 2-phenylpyridyl ligands are arranged in a cis-C,C′ and cis-N,N′ fashion. Each 2-phenylpyridyl ligand forms a five-membered ring with the IrIII atom. The 2-phenylpyridyl planes are perpendicular to each other [dihedral angle = 89.9 (1°]. The Ir—C and Ir—N bond lengths are comparable to those reported for related iridium(III 2-phenylpyridyl complexes. The remaining two coordination sites are occupied by the amidate N and O atoms, which form a four-membered ring with the iridium atom (Ir—N—C—O. The amidate plane is nearly perpendicular to both 2-phenylpyridyl ligands [dihedral angles = 87.8 (2 and 88.3 (2°].

  10. (E-4-Bromo-N-(2,3-dimethoxybenzylideneaniline

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    Karla Fejfarová

    2010-09-01

    Full Text Available The title Schiff base compound, C15H14BrNO2, was prepared by the condensation of 2,3-dimethoxybenzaldehyde with 4-bromoaniline. It adopts an E configuration with respect to the C=N bond. The dihedral angle between the two aromatic rings is 56.79 (8°. Weak C—H...O and C—-H...π bonds can be found in the crystal structure.

  11. Novel 7-phenylsulfanyl-1,2,3,4,10,10a-hexahydro-pyrazino[1,2-a]indoles as dual serotonin 5-HT2C and 5-HT6 receptor ligands

    DEFF Research Database (Denmark)

    Krogsgaard-Larsen, Niels; Jensen, Anders A.; Kehler, Jan

    2010-01-01

    Novel 7-phenylsulfanyl-1,2,3,4,10,10a-hexahydro-pyrazino[1,2-a]indoles are synthesized using a six-step protocol. Notably, the synthesis route make use of a new and improved ring-closing methodology for the assembly of the hexahydro-pyrazino[1,2-a]indole scaffold, which is based on intramolecular......-H insertion of a carbene. The compounds act as dual serotonin 5-HT2C- and 5-HT6-ligands....

  12. catena-Poly[[copper(II)-bis[μ-bis(3,5-dimethyl-1H-pyrazol-4-yl) selenide

    Science.gov (United States)

    Seredyuk, Maksym; Haukka, Matti; Pavlenko, Vadim A.; Fritsky, Igor O.

    2009-01-01

    In the title compound, {[Cu(C10H14N4Se)2](ClO4)2}n, the CuII ion is located on a twofold rotation axis and has a tetra­gonally distorted square-planar geometry constituted by four N atoms. A pair of bis(3,5-dimethyl-1H-pyrazol-4-yl) selenide (L) ligands bridges the copper centers into a polymeric chain extending along [001]. The perchlorate anions are involved in inter­molecular N—H⋯O hydrogen bonding, which links the chains into layers parallel to the bc plane. PMID:21578140

  13. (2,3,7,8,12,13,17,18-Octaethylporphyrinato-κ4Ncobalt(II–2-nitrobenzaldehyde (1/2

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    Anissa Mansour

    2012-09-01

    Full Text Available The asymmetric unit of the title compound, [Co(C36H44N4]·2C7H5NO3, is composed of one half of the complex, arranged about an inversion center, and a complete 2-nitrobenzaldehyde (NBA molecule. The structure consists of columns that contain interleaved molecules of NBA and [CoII(OEP] (OEP is 2,3,7,8,12,13,17,18-octaethylporphyrin, which are stacked along the a axis. The CoII atom is involved in a π interaction with the ring of the NBA molecule with a centroid–metal distance of 3.508 (6 Å. There is an intramolecular C—H...O hydrogen bond in the NBA molecule.

  14. 6-Chloro-3-[5-(3-methoxy-8-methyl-4-quinolyl-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-2-methyl-4-phenylquinoline

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    Hoong-Kun Fun

    2009-11-01

    Full Text Available In the title compound, C36H29ClN4O, the dihydropyrazole ring adopts an envelope conformation. The two quinoline ring systems (r.m.s. deviations = 0.029 and 0.018 Å are oriented at a dihedral angle of 71.43 (4°. One of the quinoline rings makes a dihedral angle of 65.40 (7° with the phenyl substituent. In the crystal, molecules are linked into chains along the b axis by intermolecular C—H...N hydrogen bonds. In addition, C—H...π and π–π [centroid–centroid distance = 3.7325 (8 Å] interactions are observed.

  15. Crystal structure of triaqua(1,10-phenanthroline-κ2N,N′(2,4,5-trifluoro-3-methoxybenzoato-κO1cobalt(II 2,4,5-trifluoro-3-methoxybenzoate

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    Junshan Sun

    2014-11-01

    Full Text Available The title salt, [Co(C8H4F3O3(C12H8N2(H2O3](C8H4F3O3, was obtained under solvothermal conditions by the reaction of 2,4,5-trifluoro-3-methoxybenzoic acid with CoCl2 in the presence of 1,10-phenanthroline (phen. The CoII ion is octahedrally coordinated by two N atoms [Co—N = 2.165 (2 and 2.129 (2 Å] from the phen ligand, by one carboxylate O atom [Co—O = 2.107 (1 Å] and by three O atoms from water molecules [Co—O = 2.093 (1, 2.102 (1 and 2.114 (1 Å]. The equatorial positions of the slightly distorted octahedron are occupied by the N atoms, the carboxylate O and one water O atom. An intra- and intermolecular O—H...O hydrogen-bonding network between the water-containing complex cation and the organic anion leads to the formation of ribbons parallel to [010].

  16. Crystal structure of 4-methoxy-N-(piperidine-1-carbonothioylbenzamide

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    Khairi Suhud

    2017-10-01

    Full Text Available In the title compound, C14H18N2O2S, the piperidine ring has a chair conformation. Its mean plane is twisted with respect to the 4-methoxybenzoyl ring, with a dihedral angle of 63.0 (3°. The central N—C(=S—N(H—C(=O bridge is twisted with an N—C—N—C torsion angle of 74.8 (6°. In the crystal, molecules are linked by N—H...O and C—H...O hydrogen bonds, forming chains along the c-axis direction. Adjacent chains are linked by C—H...π interactions, forming layers parallel to the ac plane. The layers are linked by offset π–π interactions [intercentroid distance = 3.927 (3 Å], forming a supramolecular three-dimensional structure.

  17. Novel decavanadate cluster complexes [H2V10O28][LH]4·nH2O (L = Imidazole, n = 2 or 2-methylimidazole, n = 0): Preparation, characterization and genotoxic studies

    Science.gov (United States)

    Siddiqi, Zafar A.; Anjuli; Sharma, Prashant K.; Shahid, M.; Khalid, Mohd.; Siddique, Armeen; Kumar, Sarvendra

    2012-12-01

    The title complexes were obtained from the reaction of VOSO4 with imidazole or 2-methyl imidazole in presence of adipic acid/iminodiacetic acid. X-ray crystallographic investigations on [H2V10O28](2-MeImzH)4 (2) revealed a strong interaction between decavanadate anion and the protonated ligand moieties as counter cations to stabilize the crystal motif resulting in a high symmetry 2D sheet network. The cyclic voltammetry of (2) suggested formation of a quasi-reversible redox (VV/IV) couple in the solution. The genotoxic studies employing single cell gel electrophoresis (comet assay) confirmed the non-toxic nature of the compounds.

  18. N,N′-Bis(2,3-dimethoxybenzylideneethane-1,2-diamine

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    Hua Xue

    2011-09-01

    Full Text Available The title compound, C20H24N2O4, crystallizes with two half (centrosymmetric molecules in the asymmetric unit. There are only minor differences between the geometric parameters between these two molecules. The two aromatic rings in both molecules are mutually coplanar.

  19. Synthesis of racemic, S(+)- and R(-)-N-[methyl- 3H]3,4-methylenedioxymethamphetamine

    International Nuclear Information System (INIS)

    Hashimoto, Kenji; Hirai, Katsumi; Goromaru, Tsuyoshi

    1990-01-01

    The synthesis of 3,4-methylenedioxymethampetamine (MDMA), a serotonergic neurotoxin, labeled with tritium is described. Labeling was accomplished by N-alkylation of the free base of the corresponding desmethyl compound using [ 3 H]methyl iodide. The compound was purified by preparative HPLC. The radiochemical yield was about 60% based on [ 3 H]methyl iodide. The radiochemical purity was more than 95% from HPLC and TLC. Furthermore, S(+)- and R(-)-[ 3 H]MDMA were completely separated by analytical HPLC with chiral column. (author)

  20. 8-Chloro-4-oxo-4H-chromene-3-carbaldehyde

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    Yoshinobu Ishikawa

    2014-07-01

    Full Text Available In the title compound, C10H5ClO3, a chlorinated 3-formylchromone derivative, all atoms are essentially coplanar (r.m.s. deviation = 0.032 Å for the non-H atoms, with the largest deviation from the least-squares plane [0.0598 (14 Å] being for a pyran-ring C atom. In the crystal, molecules are linked through stacking interactions along the b axis [shortest centroid–centroid distance between the pyran and benzene rings = 3.566 (2 Å].

  1. Molecular and crystal structure of nido-9-C5H5N-11-I-7,8-C2B9H10: supramolecular architecture via hydrogen bonding X-H...I (X = B, C)

    International Nuclear Information System (INIS)

    Polyanskaya, T.M.

    2006-01-01

    A monocrystal X-ray diffraction study of a new iodine-containing cluster compound 9-(pyridine)-11-iodo-decahydro-7,8-dicarba-nido-undecaborane [9-C 5 H 5 N-11-I-7,8-C 2 B 9 H 10 ] has been performed. Crystal data: C 7 H 15 B 9 NI, M = 337.39, monoclinic, space group P2 1 /c, unit cell parameters: a=9.348(1) A, b=11.159(1) A, c=13.442(2) A, β=98.13(1) deg, V=1388.1(5) A 3 , Z=4, d calc = 1.614 g/cm 3 , T = 295 K, F(000)=648, μ=2.276 mm -1 . The structure was solved by a direct method and refined in the full-matrix anisotropic approximation (isotropic for hydrogen atoms) to final agreement factors R 1 = 0.0254, wR 2 = 0.0454 for 2437 I hkl >2σ I from 3590 measured I hkl (an Enraf-Nonius CAD-4 diffractometer, λMoK α , graphite monochromator, θ/2θ-scanning). The molecules are joined into a supramolecular assembly by hydrogen bonds X-H...I (X = B, C) [ru

  2. 1-[3-(4-Chlorophenyl-5-(4-methoxyphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone

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    Hoong-Kun Fun

    2012-04-01

    Full Text Available In the title compound, C18H17ClN2O2, the benzene rings form dihedral angles of 6.69 (6 and 74.88 (5° with the 4,5-dihydro-1H-pyrazole ring. The benzene rings form a dihedral angle of 76.67 (5° with each other. In the crystal, molecules are linked via bifurcated (C,C–H...O hydrogen bonds into chains along [010]. The crystal structure is further consolidated by C—H...π interactions.

  3. (E-4-Chloro-N-[(E-2-methyl-3-phenylallylidene]aniline

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    Jim Simpson

    2009-02-01

    Full Text Available The title Schiff base compound, C16H14ClN, adopts E configurations with respect to both the C=C and C=N bonds. The dihedral angle between the two aromatic rings is 53.27 (4°, while the plane through the C=C—C=N system is inclined at 9.06 (8° to the benzene ring and 44.92 (5° to the chlorobenzene ring. In the crystal structure, weak C—H...Cl and C—H...N hydrogen bonds stack the molecules down the a axis.

  4. Low-temperature solid-state preparation of ternary CdS/g-C3N4/CuS nanocomposites for enhanced visible-light photocatalytic H2-production activity

    Science.gov (United States)

    Cheng, Feiyue; Yin, Hui; Xiang, Quanjun

    2017-01-01

    Low-temperature solid-state method were gradually demonstrated as a high efficiency, energy saving and environmental protection strategy to fabricate composite semiconductor materials. CdS-based multiple composite photocatalytic materials have attracted increasing concern owning to the heterostructure constituents with tunable band gaps. In this study, the ternary CdS/g-C3N4/CuS composite photocatalysts were prepared by a facile and novel low-temperature solid-state strategy. The optimal ternary CdS/g-C3N4/CuS composite exhibits a high visible-light photocatalytic H2-production rate of 57.56 μmol h-1 with the corresponding apparent quantum efficiency reaches 16.5% at 420 nm with Na2S/Na2SO3 mixed aqueous solution as sacrificial agent. The ternary CdS/g-C3N4/CuS composites show the enhanced visible-light photocatalytic H2-evolution activity comparing with the binary CdS-based composites or simplex CdS. The enhanced photocatalytic activity is ascribed to the heterojunctions and the synergistic effect of CuS and g-C3N4 in promotion of the charge separation and charge mobility. This work shows that the low-temperature solid-state method is efficient and environmentally benign for the preparation of CdS-based multiple composite photocatalytic materials with enhanced visible-light photocatalytic H2-production activity.

  5. Methyl 11-hydroxy-9-[1-(4-methoxyphenyl-4-oxo-3-phenoxyazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.01,8.02,6.012,17]octadeca-12(17,13,15-triene-8-carboxylate

    Directory of Open Access Journals (Sweden)

    S. Sundaramoorthy

    2012-07-01

    Full Text Available In the title compound, C34H32N2O8, one of the pyrrolidine rings in the pyrrolizidine ring system adopts a twist conformation, whereas the other ring adopts an envelope conformation (C atom as flap. The five-membered ring in the indene ring system and the fused furan ring also adopt envelope conformations (C and O atoms as flaps, respectively. The β-lactam ring makes dihedral angles of 23.41 (2 and 25.98 (2°, respectively, with the attached methoxyphenyl and phenoxy rings. The molecular conformation is stabilized by an intramolecular O—H...N hydrogen bond, generating an S(5 motif. In the crystal, molecules are linked into C(12 chains running along the a axis by C—H...O hydrogen bonds. The structure is further consolidated by weak intermolecular C—H...π and π–π interactions [centroid–centroid distance = 3.7987 (14 Å].

  6. Crystal structure of (1S,2R,4S-1-[(morpholin-4-ylmethyl]-4-(prop-1-en-2-ylcyclohexane-1,2-diol

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    Rachid Outouch

    2015-01-01

    Full Text Available The asymmetric unit of the title compound, C14H25NO3, contains two independent molecules with similar geometry. The morpholine and cyclohexane rings of both molecules adopt a chair conformation. Intramolecular O—H...N hydrogen bonds are observed. In the crystal, molecules are linked by O—H...O hydrogen bonds into chains parallel to the [101] direction. The chains are further connected through C—H...O hydrogen bonds forming undulating layers parallel to the (-101 plane. The absolute configuration was assigned by reference to an unchanging chiral centre in the synthetic procedure.

  7. t-3-Benzyl-r-2,c-6-diphenylpiperidin-4-one oxime

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    R. Arulraj

    2016-12-01

    Full Text Available In the title compound, C24H24N2O [systematic name: (E-3-benzyl-2,6-diphenylpiperidin-4-one oxime], the piperidine ring adopts a slightly distorted chair conformation and the phenyl rings and the benzyl group substituents are attached equatorially. The oxime group makes a dihedral angle of 42.88 (12° with the piperidine ring. The dihedral angle between the phenyl rings is 71.96 (8°. The benzyl ring makes dihedral angles of 63.01 (8 and 59.35 (8° with the two phenyl rings. In the crystal, molecules are linked by O—H...N hydrogen bonds, forming C(7 chains along the c axis. The chains are linked by C—H...π interactions, forming slabs lying parallel to the bc plane.

  8. (2RS-2-(2,4-Difluorophenyl-1-[(4-iodobenzyl(methylamino]-3-(1H-1,2,4-triazol-1-ylpropan-2-ol

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    Hui-Ping Xiong

    2012-08-01

    Full Text Available In the title compound (common name: iodiconazole, C19H19F2IN4O, there is an intramolecular O—H...N hydrogen bond and molecules are linked by weak interactions only, namely C—H...N, C—H...O and C—H...F hydrogen bonds, and π-electron ring–π-electron ring interactions between the triazole rings with centroid–centroid distances of 3.725 (3 Å.

  9. Crystal and molecular structure of 6,9-bis(trimethylamine)-nido-decarborane(12) B10H12[N(CH3)3]2

    International Nuclear Information System (INIS)

    Polyanskaya, T.M.; Volkov, V.V.

    1989-01-01

    The spatial structure of 6.9-bis(trimethylamine)-nido-decarborane (12) is established on the basis of X-ray diffraction analysis. Crystals are rhombic, a = 12.619, b = 11.804, c = 11.058A, Z=4, sp. gr. P na 2 1 . The structure is of molecular type. Main geometrical parameters of the molecule are: symmetry - C1, interatomic distances - B-B 1.66-1.90, B-N 1.61, N-C 1.50 A, angles - BBB 55.0-66.5, CNC 108, BBN 119.5 deg. The (B 10 H 12 ) cluster size between B(6) and B(9) is 3.30 A. Increase approximately by 0.1 A of lengths of external bonds B-B in comparison with internal ones and tightening approximately by 3 deg of valent angles BBB at external atoms of boron also in comparison with internal ones are observed

  10. 2-Chloroquinazolin-4(3H-one

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    Dong-Lei Cao

    2012-06-01

    Full Text Available In the title compound, C8H5ClN2O, the quinazoline system is approximately planar with a maximum deviation from the least-squares plane of 0.034 (2 Å. In the crystal, classical N—H...O and weak non-classical C—H...N hydrogen bonds link the molecules.

  11. Diazido{(S-1-phenyl-N,N-bis[(2-pyridylmethyl]ethanamine}copper(II

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    Sankara Rao Rowthu

    2011-07-01

    Full Text Available In the title compound, [Cu(N32(C20H21N3], the CuII ion is coordinated by the three N atoms of the (S-1-phenyl-N,N-bis[(2-pyridylmethyl]ethanamine ligand and two N atoms from two azide anions, resulting in a distorted square-pyramidal environment. A weak intermolecular C—H...N hydrogen-bonding interaction between one pyridine group of the ligand and an azide N atom of an adjacent complex unit gives a one-dimensional chain structure parallel to the c axis.

  12. Crystal structure of bis{μ2-2,2′-[(4,10-dimethyl-1,4,7,10-tetraazacyclododecane-1,7-diylbis(methylene]bis(4-oxo-4H-pyran-3-olato}dicobaltcalcium bis(perchlorate 1.36-hydrate

    Directory of Open Access Journals (Sweden)

    Patrizia Rossi

    2017-12-01

    Full Text Available The title compound, [CaCo2(C22H30N4O62](ClO42·1.36H2O or {Ca[Co(H–2L1]2}·2ClO4·1.36H2O {where L1 is 4,10-bis[(3-hydroxy-4-pyron-2-ylmethyl]-1,7-dimethyl-1,4,7,10-tetraazacyclododecane}, is a trinuclear complex whose asymmetric unit comprises a quarter of the {Ca[Co(H–2L1]2}2+ trinuclear complex, half of a perchlorate ion and 0.34-water molecules. In the neutral [Co(H–2L1] moiety, the cobalt ion is hexacoordinated in a trigonal–prismatic fashion by the surrounding N4O2 donor set. A Ca2+ cation holds together two neutral [Co(H–2L1] moieties and is octacoordinated in a distorted trigonal–dodecahedral fashion by the surrounding O atoms belonging to the deprotonated oxide and carbonyl groups of two [Co(H–2L1] units. The coordination of the CoII cation preorganizes L1 and an electron-rich area forms, which is able to host hard metal ions. The comparison between the present structure and the previously published ones suggests a high versatility of this ligand; indeed, hard metal ions with different nature and dimensions lead to complexes having different stoichiometry (mono- and dinuclear monomers and trinuclear dimers or even a polymeric structure. The heterotrinuclear CoII–CaII–CoII complexes are connected in three dimensions via weak C—H...O hydrogen bonds, which are also responsible for the interactions with the perchlorate anions and the lattice water molecules. The perchlorate anion is disordered about a twofold rotation axis and was refined giving the two positions a fixed occupancy factor of 0.5. The crystal studied was refined as a two-component inversion twin [BASF parameter = 0.14 (4].

  13. Pentaaquabis[4-(2-hydroxybenzylideneaminobenzenesulfonato]lead(II

    Directory of Open Access Journals (Sweden)

    2009-03-01

    Full Text Available In the structure of the title compound, [Pb(C13H10NO4S2(H2O5], two S—O bonds and one C—N bond have lengths of 1.421 (9, 1.425 (8 and 1.268 (11 Å, respectively, which suggests they are double bonds. Molecules form a two-dimensional layered structure via O—H...O and O—H...N interactions. The Pb atom adopts distorted cubo-octahedral coordination.

  14. 10-(Prop-2-ynyl-10H-phenothiazine

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    Younas Aouine

    2010-11-01

    Full Text Available In the molecule of the title compound, C15H11NS, the butterfly angle between the two planes defined by the two wings of the phenothiazine unit is 33.5 (8°. The dihedral angles between the two benzene rings and the propynyl group are 85 (4 and 63 (4°.

  15. (4Z-4-[1-(2-Aminoanilinoethylidene]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

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    Mohamed Samba

    2017-02-01

    Full Text Available The conformation of the title compound, C18H18N4O, is partly determined by an intramolecular N—H...O hydrogen bond that imposes planarity on the central aminoethylidene-3-methylpyrazol-5-one segment of the molecule. In the crystal, N—H...O hydrogen and N—H...N hydrogen bonds both form centrosymmetric dimers that enclose R22(18 rings. These, together with C—H...N and π–π stacking interactions between centrosymmetrically related pyrazalone rings, stack the molecules along the b-axis direction.

  16. Fabrication of 2D SnS2/g-C3N4 heterojunction with enhanced H2 evolution during photocatalytic water splitting.

    Science.gov (United States)

    Liu, Enzhou; Chen, Jibing; Ma, Yongning; Feng, Juan; Jia, Jia; Fan, Jun; Hu, Xiaoyun

    2018-08-15

    In this work, the 2D SnS 2 /g-C 3 N 4 heterojunctions were successfully prepared by heating the homogeneous dispersion of SnS 2 nanosheets and g-C 3 N 4 nanosheets using a microwave muffle. SEM, TEM and HRTEM images indicated that the SnS 2 nanosheets were loaded on the surface of the g-C 3 N 4 nanosheets. The UV-vis spectra show that the absorption intensity of the as-prepared samples was increased and the absorption range was also extended from 420 nm to approximately 600 nm. The H 2 production rate over 5 wt% SnS 2 /g-C 3 N 4 can reach 972.6 μmol·h -1 ·g -1 under visible light irradiation (λ > 420 nm) using TEOA as the sacrifice agent and Pt as the electron trap, which is 2.9 and 25.6 times higher than those of the pristine g-C 3 N 4 and SnS 2 , respectively. According to the obtained PL spectra, photocurrent and EIS spectra, the enhanced performance for H 2 generation over the heterojunctions is primarily ascribed to the rapid charge transfer arising from the suitable band gap positions leading to an improved photocatalytic performance. The recycling experiments indicated that the as-prepared composites exhibit good stability in H 2 production. Additionally, a possible enhanced mechanism for H 2 evolution was deduced based on the results obtained by various characterization techniques. Copyright © 2018 Elsevier Inc. All rights reserved.

  17. Experimental investigation of slow-positron emission from 4H-SiC and 6H-SiC surfaces

    International Nuclear Information System (INIS)

    Ling, C.C.; Beling, C.D.; Fung, S.; Weng, H.M.

    2002-01-01

    Slow-positron emission from the surfaces of as-grown n-type 4H-SiC and 6H-SiC (silicon carbide) with a conversion efficiency of ∼10 -4 has been observed. After 30 min of 1000 deg. C annealing in forming gas, the conversion efficiency of the n-type 6H-SiC sample was observed to be enhanced by 75% to 1.9x10 -4 , but it then dropped to ∼10 -5 upon a further 30 min annealing at 1400 deg. C. The positron work function of the n-type 6H-SiC was found to increase by 29% upon 1000 deg. C annealing. For both p-type 4H-SiC and p-type 6H-SiC materials, the conversion efficiency was of the order of ∼10 -5 , some ten times lower than that for the n-type materials. This was attributed to the band bending at the p-type material surface which caused positrons to drift away from the positron emitting surface. (author)

  18. LiCa{sub 4}Si{sub 4}N{sub 8}F and LiSr{sub 4}Si{sub 4}N{sub 8}F. Nitridosilicate fluorides with a BCT-zeolite-type network structure

    Energy Technology Data Exchange (ETDEWEB)

    Horky, Katrin; Schnick, Wolfgang [Department of Chemistry, Inorganic Solid-State, Chemistry, University of Munich (LMU), Butenandtstrasse 5-13, 81377, Munich (Germany)

    2017-02-17

    LiCa{sub 4}Si{sub 4}N{sub 8}F and LiSr{sub 4}Si{sub 4}N{sub 8}F were synthesized from Si{sub 3}N{sub 4}, LiNH{sub 2}, CaH{sub 2}/SrH{sub 2}, and LiF through a metathesis reaction in a radiofrequency furnace. The crystal structures of both compounds were solved and refined on the basis of single-crystal X-ray diffraction data [LiCa{sub 4}Si{sub 4}N{sub 8}F: P2{sub 1}/c (no. 14), a = 10.5108(3), b = 9.0217(3), c = 10.3574(3) Aa, β = 117.0152(10) , R{sub 1} = 0.0422, wR{sub 2} = 0.0724, Z = 4; LiSr{sub 4}Si{sub 4}N{sub 8}F: P4nc (no. 104), a = 9.3118(4), b = 9.3118(4), c = 5.5216(2) Aa, R{sub 1} = 0.0160, wR{sub 2} = 0.0388, Z = 2]. The silicate substructure of both compounds is built up of vertex-sharing SiN{sub 4} tetrahedra, thereby forming a structure analogous to the BCT zeolite with Ca{sup 2+}/Sr{sup 2+}, Li{sup +}, and F{sup -} ions filling the voids. The crystal structure of LiSr{sub 4}Si{sub 4}N{sub 8}F is homeotypic with that of Li{sub 2}Sr{sub 4}Si{sub 4}N{sub 8}O as it exhibits the same zeolite-type [SiN{sub 2}]{sup 2-} framework, but incorporates LiF instead of Li{sub 2}O. In contrast to the respective Sr compound, LiCa{sub 4}Si{sub 4}N{sub 8}F shows a distortion of the BCT-zeolite-type network as well as an additional site for F. Both F sites in LiCa{sub 4}Si{sub 4}N{sub 8}F exhibit different coordination spheres to LiSr{sub 4}Si{sub 4}N{sub 8}F. The title compounds are the first reported lithium alkaline-earth nitridosilicates containing fluorine. The crystal structures were confirmed by lattice-energy calculations (MAPLE), energy-dispersive X-ray spectroscopy (EDX) measurements, and powder X-ray diffraction. IR spectra confirmed the absence of N-H bonds. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  19. Di-tert-butyl-bis(N-isopropyl-N-methyl-dithio-carbamato-κS,S')tin(IV).

    Science.gov (United States)

    Muthalib, Amirah Faizah; Baba, Ibrahim; Samsudin, Mohd Wahid; Ng, Seik Weng

    2010-03-03

    The dithio-carbamate anions in the title compound, [Sn(C(4)H(9))(2)(C(5)H(10)NS(2))(2)], chelate to the Sn(IV) atom, which is six-coordinated in a skew-trapezoidal-bipyramidal geometry. The mol-ecule lies across a twofold rotation axis. The crystal studied was a non-merohedral twin, the ratio of the twin components being 0.82 (1):0.18 (1).

  20. Trichloridotris{N-[phenyl(pyridin-2-ylmethylidene]hydroxylamine-κ2N,N′}samarium(III

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    Yahong Li

    2012-03-01

    Full Text Available The SmIII ion in the title compound, [SmCl3(C12H10N2O3], shows a coordination number of nine with a slightly distorted tricapped trigonal prismatic geometry based on a Cl3N6 donor set. The molecular structure is stabilized by three intramolecular O—H...Cl hydrogen bonds.

  1. (2S-1,1-Dichloro-2-(2-chlorophenyl-2-(4-chlorophenylethane

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    Lars Eriksson

    2009-02-01

    Full Text Available The title compound, C14H10Cl4, is easily crystallized while the other enantiomorph only forms an oil upon crystallization attempts. The title compound has a considerably higher density, ρ ≃ 1.562 Mg m−3 compared to the racemic substance, ρ ≃ 1.514 Mg m−3. This is supported by the fact there are two intermolecular halogen–halogen contacts in the title compound compared with only one the racemic compound. The dihedral angle between the two phenyl rings is 76.83 (5°

  2. 4-(3-Bromopropyloxy-1-hydroxy-9,10-anthraquinone

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    Natsumi Ohira

    2016-05-01

    Full Text Available In the molecule of the title compound, C17H13BrO4, the anthraquinone ring system is slightly bent, with a dihedral angle of 169.99 (7° between the planes of the two benzene rings. The side chain (O—C—C—C—Br has a gauche–gauche conformation, as indicated by the O—C—C—C and C—C—C—Br torsion angles of −66.9 (2 and −65.8 (2°, respectively. In addition, there is an intramolecular O—H...O hydrogen bond enclosing an S(6 ring motif. The hydrogen-bond donor is bifurcated; in the crystal, a pair of O—H...O hydrogen bonds connects two molecules, forming an inversion dimer with an R22(12 ring motif.

  3. Crystal structures of 5-amino-N-phenyl-3H-1,2,4-dithiazol-3-iminium chloride and 5-amino-N-(4-chlorophenyl-3H-1,2,4-dithiazol-3-iminium chloride monohydrate

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    Chien Ing Yeo

    2015-10-01

    Full Text Available The crystal and molecular structures of the title salt, C8H8N3S2+·Cl−, (I, and salt hydrate, C8H7ClN3S2+·Cl−·H2O, (II, are described. The heterocyclic ring in (I is statistically planar and forms a dihedral angle of 9.05 (12° with the pendant phenyl ring. The comparable angle in (II is 15.60 (12°, indicating a greater twist in this cation. An evaluation of the bond lengths in the H2N—C—N—C—N sequence of each cation indicates significant delocalization of π-electron density over these atoms. The common feature of the crystal packing in (I and (II is the formation of charge-assisted amino-N—H...Cl− hydrogen bonds, leading to helical chains in (I and zigzag chains in (II. In (I, these are linked by chains mediated by charge-assisted iminium-N+—H...Cl− hydrogen bonds into a three-dimensional architecture. In (II, the chains are linked into a layer by charge-assisted water-O—H...Cl− and water-O—H...O(water hydrogen bonds with charge-assisted iminium-N+—H...O(water hydrogen bonds providing the connections between the layers to generate the three-dimensional packing. In (II, the chloride anion and water molecules are resolved into two proximate sites with the major component being present with a site occupancy factor of 0.9327 (18.

  4. New homo- and heteroleptic derivatives of trivalent ytterbium containing anion-radical 1,4-diazadiene ligands. Synthesis, properties and crystal structure of (C9H7)2Yb[2-MeC6H4NC(Me)C(Me)NC6H4Me-2] and [PhNC(Ph)C(Ph)NPh]3Yb complexes

    International Nuclear Information System (INIS)

    Gudilenkov, I.D.; Fukin, G.K.; Cherkasov, A.V.; Shavyrin, A.S.; Trifonov, A.A.; Larionova, Yu.E.

    2008-01-01

    Reaction of ytterbium bisindenyl complex (C 9 H 7 ) 2 Yb II (THF) 2 (1) with 1,4-diazabutadiene 2-MeC 6 H 4 N=C(Me)-C(Me)=NC 6 H 4 Me-2 ( Me DAD) is accompanied by the oxidation of metal atom until trivalent state and results in the formation of paramagnetic compound of metallocenes type (C 9 H 7 ) 2 Yb III ( Me DAD -. ) (3) containing 1,4-diazabutadiene anion-radical. Structure of complex 3 is ascertained by the X-ray structure analysis. Reactions of bisindenyl (1) and bisfluorenyl (C 13 H 9 ) 2 Yb II (THF) 2 (2) derivatives of bivalent ytterbium with 1,4-diazabutadiene PhN=C(Ph)-C(Ph)=NPh ( Ph DAD) (at 1:2 molar ratio of reagents) proceed with the complete break of Yb-C bonds, oxidation of ytterbium atom until trivalent state, and result in the formation of homoligand complex ( Ph DAD -. ) 3 Yb (6) containing three anion-radical 1,4-diazadiene ligands. Complex 6 was also prepared by the exchange reaction of YbCl 3 with Ph DAD -. K + (1:3) in THF. Complex 6 is characterized by the X-ray structure analysis [ru

  5. Diamagnetism of the B10H12L2 series compounds

    International Nuclear Information System (INIS)

    Volkov, V.V.; Ikorskij, V.N.; Dunaev, S.T.

    1988-01-01

    The method of static magnetic susceptibility is used to study diamagnetic susceptibilities of a number of B 10 H 12 L 2 (where L - nitrogen, sulfur, phosphorus-containing organic ligands) decaborane-derivatives and to draw the increment χ M -125 for the nido cluster (B 10 H 12 ) and boron atomic increment χ bar M -9.0 in this cluster. The absolute value χ B in (B 10 H 12 ) cluster is much higher than χ B for noncluster systems (2.7-7.6). This difference proves electron delocalization in (B 10 H 12 ) and the aromatic nature of this nido-cluster

  6. (Diethyl ether{1-[2-(1-methyl-1H-imidazol-2-yl-κN3-1,1-diphenylethyl]-(1,2,3,3a,7a-η-indenyl}lithium(I

    Directory of Open Access Journals (Sweden)

    Maxim V. Borzov

    2009-05-01

    Full Text Available In the title compound, [Li(C27H23N2(C4H10O], the Li atom possesses a nearly planar trigonal coordination environment (assuming the cyclopentadienyl ring of the indenyl group occupies one coordination place. The diethyl ether ligand adopts a nearly planar W-type conformation.

  7. (C2N2H10)[Fe xV1-x(HPO3)F3] (x = 0.44, 0.72): Two new organically templated phosphites

    International Nuclear Information System (INIS)

    Cisneros, Jose L.; Fernandez-Armas, Sergio; Mesa, Jose L.; Pizarro, Jose L.; Arriortua, Maria I.; Rojo, Teofilo

    2006-01-01

    (C 2 N 2 H 10 )[Fe x V 1-x (HPO 3 )F 3 ] (x = 0.44, 0.72) have been synthesized using mild solvothermal conditions under autogenous pressure and the ethylenediamine molecule as templating agent. The crystal structures have been determined from X-ray single-crystal diffraction data. The compounds crystallize in the orthorhombic P2 1 2 1 2 1 space group with Z = 4 and unit-cell parameters a = 12.8494(9), b = 9.5430(6), c = 6.4372(5) A, and a = 12.8578(1), b = 9.5342(1), c = 6.4370(7) A for (C 2 N 2 H 10 )[Fe 0.44 V 0.56 (HPO 3 )F 3 ] and (C 2 N 2 H 10 )[Fe 0.72 V 0.28 (HPO 3 )F 3 ] (1) and (2), respectively. These isostructural compounds exhibit a monodimensional crystal structure formed by pillared double anionic chains with the formula [M(HPO 3 )F 3 ] 2- , extended along the [0 0 1] direction. These doubled ionic chains are the result of the linking of two simple chains in which there are alternating octahedral [MO 3 F 3 ] and tetrahedral groups [HPO 3 ]. The ethylendiammonium cations are placed in the space delimited by three different chains. The metallic ions are interconnected by the pseudo-pyramidal (HPO 3 ) 2- phosphite oxoanions, adopting a slightly distorted octahedral geometry. The IR spectra show bands corresponding to the phosphite oxoanion and the ethylendiamonium cation at 2400 and 1600 cm -1 , respectively. The thermogravimetric analyses show that these phases are stable up to ca. 280 deg. C, at higher temperatures, the decomposition of the crystal structure begins by calcination of the organic cation and the elimination of the fluoride anions. The diffuse reflectance spectra show bands of the V 3+ ion (d 2 ) in octahedral symmetry. The values of the Dq (1540, 1540 cm -1 ), and Racah parameters, B (560, 535 cm -1 ) and C (3055, 3140 cm -1 ) for (1) and (2), respectively, correspond with those usually found for octahedrically coordinated V(III) compounds. Magnetic measurements, performed on a powered sample from 5.0 to 300 K at 1000 G, in the ZFC and

  8. 4-(4-Chlorophenyl-6-hydroxy-5-(2-thienylcarbonyl-6-(trifluoromethyl-3,4,5,6-tetrahydropyrimidin-2(1H-one monohydrate

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    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.

  9. Crystal structure of (2R*,3aR*-2-phenylsulfonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b]isoxazole

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    Yaiza Hernández

    2017-01-01

    Full Text Available The title compound, C12H15NO3S, was prepared by 1,3-dipolar cycloaddition of 3,4-dihydro-2H-pyrrole 1-oxide and phenyl vinyl sulfone. In the molecule, both fused five-membered rings display a twisted conformation. In the crystal, C—H...O hydrogen bonds link neighbouring molecules, forming chains running parallel to the b axis.

  10. 2-(6-Bromobenzo[d]thiazol-2-yl-5,5-dimethylthiazol-4(5H-one

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    Rainer Beckert

    2013-12-01

    Full Text Available The title compound, C12H9BrN2OS2, was obtained by reacting 6-bromobenzo[d]thiazole-2-carbonitrile in iso-propanol with ethyl 2-mercapto-2-methylpropanoate at reflux temperature for several hours. The resulting dimethyloxyluciferin derivative shows partial double-bond character of the carbon–carbon bond between the two heterocyclic moieties [C—C = 1.461 (3 Å]. This double bond restricts rotation around this C—C axis, therefore leading to an almost planar molecular structure [N—C—C—S torsion angle = 9.7 (3°]. The five-membered thiazoline ring is not completely planar as a result of the bulky S atom [C—S—C—C torsion angle = 5.17 (12°].

  11. 4-Bromoanilinium perchlorate 18-crown-6 clathrate

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    Min Guo

    2010-11-01

    Full Text Available The reaction of 4-bromoaniline, 18-crown-6, and perchloric acid in methanol yields the title compound, C6H7BrN+·ClO4−·C12H24O6, in which the protonated –NH3+ group forms three bifurcated N—H...O hydrogen bonds to the O atoms of the crown ether.

  12. 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.

  13. A new polymorph of aquabis(1,10-phenanthroline-κ2N,N′copper(II dinitrate

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    Mehdi Boutebdja

    2014-05-01

    Full Text Available The title molecule, [Cu(C12H8N22(H2O](NO32, is a new polymorph of a compound which up to now has been reported to crystallize space groups in C2/c and Cc. The crystal studied was twinned by non-merohedry (final BASF factor of 0.40043 with the structure being solved and refined in P-1. The CuII atom is coordinated by four N atoms from two 1,10-phenanthroline ligands and an O atom from a water molecule in an approximate trigonal–bipyramidal geometry. Discrete entities of one cation and two nitrate anions are formed by water–nitrate O—H...O hydrogen bonds. The components are further assembled into a three-dimensional network by C—H...O hydrogen bonds.

  14. 6-Chloro-7-fluoro-4-oxo-4H-chromene-3-carbaldehyde

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    Yoshinobu Ishikawa

    2014-07-01

    Full Text Available In the title compound, C10H4ClFO3, a chlorinated and fluorinated 3-formylchromone derivative, all atoms are essentially coplanar (r.m.s. = 0.0336 Å for the non-H atoms, with the largest deviation from the least-squares plane [0.062 (2 Å] being for a benzene-ring C atom. In the crystal, molecules are linked through stacking interactions [centroid–centroid distance between the benzene and pyran rings = 3.958 (3 Å and interplanar distance = 3.259 (3 Å], C—H...O hydrogen bonds, and short C...O contacts [2.879 (3 Å]. Unsymmetrical halogen–halogen interactions between the Cl and F atoms [Cl...F = 3.049 (3 Å, C—Cl...F = 148.10 (9° and C—F...Cl = 162.06 (13°] are also formed, giving a meandering two-dimensional network along the a axis.

  15. Crystal structure of 4-meth-oxy-N-(piperidine-1-carbono-thio-yl)benzamide.

    Science.gov (United States)

    Suhud, Khairi; Hasbullah, Siti Aishah; Ahmad, Musa; Heng, Lee Yook; Kassim, Mohammad B

    2017-10-01

    In the title compound, C 14 H 18 N 2 O 2 S, the piperidine ring has a chair conformation. Its mean plane is twisted with respect to the 4-meth-oxy-benzoyl ring, with a dihedral angle of 63.0 (3)°. The central N-C(=S)-N(H)-C(=O) bridge is twisted with an N-C-N-C torsion angle of 74.8 (6)°. In the crystal, mol-ecules are linked by N-H⋯O and C-H⋯O hydrogen bonds, forming chains along the c -axis direction. Adjacent chains are linked by C-H⋯π inter-actions, forming layers parallel to the ac plane. The layers are linked by offset π-π inter-actions [inter-centroid distance = 3.927 (3) Å], forming a supra-molecular three-dimensional structure.

  16. Crystal structure and thermochemical properties of a novel coordination compound sodium pyruvate C3H3O3Na(s)

    International Nuclear Information System (INIS)

    Gao, Zhen-Fei; Di, You-Ying; Liu, Su-Zhou; Lu, Dong-Fei; Dou, Jian-Min

    2014-01-01

    Graphical abstract: A novel coordination compound sodium pyruvate C 3 H 3 O 3 Na(s) is synthesised. Elemental analysis and X-ray crystallography are used to characterise the composition and crystal structure of the compound. The lattice potential energy and ionic volume of the anion are obtained from crystallographic data. The standard molar enthalpy of formation of the compound is calculated by an isoperibol solution-reaction calorimeter. Molar enthalpies of dissolution of the compound at various molalities are measured at T = 298.15 K. According to Pitzer’s theory, molar enthalpy of dissolution of the title compound at infinite dilution is calculated. The values of relative apparent molar enthalpies and relative partial molar enthalpies of the solvent and the compound at different concentrations m/(mol · kg −1 ) are derived. - Highlights: • The sodium pyruvate was synthesised and crystal structure was determined. • The enthalpy change of the synthesis reaction was obtained. • Standard molar enthalpy of formation was obtained. • Molar enthalpy of dissolution at infinite dilution was calculated. - Abstract: A novel coordination compound sodium pyruvate C 3 H 3 O 3 Na(s) is synthesised by a liquid phase reaction. The compound has an obvious bioactivity and can be used as the biological carbon source and the chemical identification of primary and secondary alcohols. It can be also used to determinate transaminase. Elemental analysis and X-ray crystallography are used to characterise the composition and crystal structure of the compound. Single crystal X-ray analysis reveals that the compound is formed by one CH 3 COCOO − anion and one Na + cation. An obvious feature of the crystal structure is the formation of the five-membered chelate ring by the coordination of O1 of carboxylate and O3 of keto form with Na + cation, and it is good for the stability of the compound in structure. The lattice potential energy and ionic volume of the anion are obtained

  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. 4-Methyl-5-phenyl-1H-pyrazol-3-ol

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    Tara Shahani

    2010-07-01

    Full Text Available The title compound, C10H10N2O, crystallizes with two independent molecules in the asymmetric unit, having closely comparable geometries. The dihedral angles between the 1H-pyrazole and benzene rings in the two molecules are 39.57 (14 and 41.95 (13°. The two molecules are each connected to neighbouring molecules by pairs of intermolecular O—H...N hydrogen bonds, forming dimers with R22(8 ring motifs. These dimers are further linked into R44(10 ring motifs by intermolecular N—H...O hydrogen bonds, forming chains along [101]. The crystal structure is further stabilized by a C—H...π interaction.

  19. (4,4′-Dimethoxy-2,2′-bipyridine-κ2N,N′bis[2-(pyridin-2-ylphenyl-κC1]iridium(III hexafluoridophosphate unknown solvate

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    Yano Natsumi

    2016-03-01

    Full Text Available The asymmetric unit of the title complex, [Ir(C11H8N2(C12H12N2O2]PF6, comprises a [Ir(ppy2(diMeO-bpy]+ cation (Hppy = 2-phenylpyridine and diMeO-bpy = 4,4′-dimethoxy-2,2′-bipyridine and a PF6− anion. The IrIII atom is coordinated by two anionic ppy− ligands, each coordinating in a C^N cyclometalated mode, and one neutral diMeO-bpy ligand, leading to a distorted octahedral geometry defined by a cis-C2N4 donor set. Intermolecular C—F...H contacts lead to a three-dimensional architecture that define columns parallel to a. Unknown disordered solvent molecules reside in these columns with the electron density being treated with SQUEEZE [Spek (2015. Acta Cryst. C71, 9–18]. The unit-cell data do not reflect the presence of the unresolved solvent.

  20. Crystal structures of N2,N3,N5,N6-tetrakis(pyridin-2-ylmethylpyrazine-2,3,5,6-tetracarboxamide and N2,N3,N5,N6-tetrakis(pyridin-4-ylmethylpyrazine-2,3,5,6-tetracarboxamide

    Directory of Open Access Journals (Sweden)

    Dilovan S. Cati

    2017-02-01

    Full Text Available The title compounds, C32H28N10O4· unknown solvent, (I, and C32H28N10O4, (II, are pyrazine-2,3,5,6-tetracarboxamide derivatives. In (I, the substituents are (pyridin-2-ylmethylcarboxamide, while in (II, the substituents are (pyridin-4-ylmethylcarboxamide. Both compounds crystallize in the monoclinic space group P21/n, with Z′ = 1 for (I, and Z′ = 0.5 for (II. The whole molecule of (II is generated by inversion symmetry, the pyrazine ring being situated about a center of inversion. In (I, the four pyridine rings are inclined to the pyrazine ring by 83.9 (2, 82.16 (18, 82.73 (19 and 17.65 (19°. This last dihedral angle involves a pyridine ring that is linked to the adjacent carboxamide O atom by an intramolecular C—H...O hydrogen bond. In compound (II, the unique pyridine rings are inclined to the pyrazine ring by 33.3 (3 and 81.71 (10°. There are two symmetrical intramolecular C—H...O hydrogen bonds present in (II. In the crystal of (I, molecules are linked by N—H...O and N—H...N hydrogen bonds, forming layers parallel to (10-1. The layers are linked by C—H...O and C—H...N hydrogen bonds, forming a three-dimensional framework. In the crystal of (II, molecules are linked by N—H...N hydrogen bonds, forming chains propagating along the [010] direction. The chains are linked by a weaker N—H...N hydrogen bond, forming layers parallel to the (101 plane, which are in turn linked by C—H...O hydrogen bonds, forming a three-dimensional structure. In the crystal of compound (I, a region of disordered electron density was treated with the SQUEEZE routine in PLATON [Spek (2015. Acta Cryst. C71, 9–18]. Their contribution was not taken into account during refinement. In compound (II, one of the pyridine rings is positionally disordered, and the refined occupancy ratio for the disordered Car—Car—Npy atoms is 0.58 (3:0.42 (3.

  1. (η5-Pentamethylcyclopentadienyl(η6-4-phenylbutan-2-oneruthenium(II tetraphenylborate

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    Bradley T. Loughrey

    2010-12-01

    Full Text Available The title compound, [Ru(C10H15(C10H12O][B(C6H54], crystallizes as discrete (η5-pentamethylcyclopentadienylRu(η6-4-phenylbutan-2-one]+ cations and [BPh4]− anions. In the cation, the non-H atoms of the butan-2-one group are approximately planar (r.m.s. deviation = 0.056 Å and lie nearly perpendicular to the plane of the phenyl ring with a dihedral angle between the two planes of 69.3 (1°. No significant C—H...O interactions are observed between the methyl and phenyl H atoms and the carbonyl O atom.

  2. Physical properties of layered homologous RE-B-C(N) compounds

    International Nuclear Information System (INIS)

    Mori, Takao; Zhang Fuxiang; Leithe-Jasper, Andreas

    2004-01-01

    Physical properties of a series of homologous RE-B-C(N) B 12 cluster compounds REB 17 CN, REB 22 C 2 N, and REB 28.5 C 4 (RE=Er,Ho) were investigated. The structures of the compounds are layer-like along the c-axis, with rare earth and B 6 octahedral layers separated by B 12 icosahedral and C-B-C chain layers whose number increases successively from two B 12 layers for the REB 17 CN compound to four for the REB 28.5 C 4 compound. The rare earth atoms are configured in two triangular flat layers which are stacked on top of one another in AB stacking where the nearest-neighbor rare earth directions are the three atoms forming a triangle in the adjacent layer. The series of homologous compounds exhibit a spin glass transition with T f shifting in correspondence with variations of the basal plane lattice constants, consistent with the magnetic interaction being effective in the basal planes. The isothermal remanent magnetization shows a stretched exponential decay I m (t)∝ exp[-Ct -(1-n) ]. Exponents determined for the different homologous compounds were scaled as a function of T r =T/T f and found to follow the empirical dependency determined for typical spin glasses. It is indicated that a mixture of disorder originating from the partial occupancy of the rare earth sites and frustration of interactions due to the unique configuration is responsible for the manifestation of spin glass transitions in these homologous systems

  3. trans-(2-Benzoylpyridine-κ2N,Odichlorido[2-(2-pyridylcarbonylphenyl-κ2C1,N]iridium(III dichloromethane solvate

    Directory of Open Access Journals (Sweden)

    2009-03-01

    Full Text Available The title compound, [Ir(C12H8NOCl2(C12H9NO]·CH2Cl2, which was obtained from the reaction of iridium(III chloride trihydrate and 2-benzoylpyridine, contains an IrIII atom coordinated by two N, one O, one C and two Cl atoms in trans positions, forming a distorted octahedral environment. The solvent molecule CH2Cl2 is disordered over two positions with an occupancy of 0.8:0.2.

  4. 1-(4,5-Dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl-2,2,2-trifluoroethanone

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    Jin-Tang Wang

    2008-12-01

    Full Text Available In the title compound, C13H10F3N3O5, a derivative of andrographolide, the five-membered ring adopts an envelope conformation, while the non-planar six-membered ring has a chair conformation. An intramolecular C—H...F hydrogen bond results in the formation of a non-planar six-membered ring adopting a twisted conformation. In the crystal structure, intermolecular C—H...O hydrogen bonds link the molecules into centrosymmetric dimers.

  5. Ethyl (E)-2-(2,7-dimethyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-4-ylidene)acetate

    OpenAIRE

    Oulemda Bassou; Hakima Chicha; Latifa Bouissane; El Mostapha Rakib; Mohamed Saadi; Lahcen El Ammari

    2017-01-01

    In the title compound, C14H14O5, the two heterocyclic rings are coplanar (r.m.s. deviation = 0.008 Å), with the largest deviation from the mean plane being 0.012 (1) Å. The mean plane through the acetate group is inclined slightly with respect to the oxopyrano[4,3-b]pyran-4-yl system, as indicated by the dihedral angle of 1.70 (7)° between them. Two intramolecular hydrogen bonds, completing S(6) ring motifs, are observed in the molecule. In the crystal, molecules are linked by weak C—H...O hy...

  6. 5-(2,4-Dichlorophenoxy-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

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    S. Madan Kumar

    2016-07-01

    Full Text Available In the crystal structure of the title compound, C17H12Cl2N2O2, the pyrazole ring makes dihedral angles of 65.0 (2 and 43.9 (2° with the dichlorophenyl and phenyl rings, respectively. The dihedral angle between the chlorophenyl and phenyl rings is 59.1 (2°. In the crystal, the molecules are linked by C—H...O hydrogen bonds and weak C—Cl...π and C—H...π interactions, generating a three-dimensional network.

  7. Ethyl 4,6-O-benzylidene-2-deoxy-N-phthalimido-1-thio-β-d-glucopyranoside

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    Göran Widmalm

    2010-12-01

    Full Text Available In the title compound, C23H23NO6S, the plane of the N-phthalimido group makes a dihedral angle of 67.4 (1° with the least square plane of the sugar ring defined by the C2, C3, C5 and O5 atoms using standard glucose nomenclature. The thioethyl group has the exo-anomeric conformation. In the crystal, intermolecular hydrogen bonds involving the hydroxy groups and the carbonyl O atoms of adjacent N-phthalimido groups form chains parallel to the b axis. The chains are further stabilized by C—H...π interactions.

  8. (1R*,2S*-2-Nitro-1-(4-nitrophenylpropanol

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    Jun-na Zhang

    2012-03-01

    Full Text Available The title compound, C9H10N2O5, presents a racemic mixture of two enantiomeric diastereomers. In the crystal, molecules assemble into zigzag chains parallel to the b axis [C(6 motif] due to the formation of elongated O—H...O(N hydrogen bonds. Of interest is the fact that only the aliphatic nitro group is involved in hydrogen bonding and it adopts a gauche conformation with respect to the OH group.

  9. (E-N-[2-(9-Fluorenylidene-3a,5,7-trimethyl-3,3a-dihydro-2H-indol-3-ylidene]-2,4,6-trimethylaniline

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    Norihiro Tokitoh

    2008-02-01

    Full Text Available The title compound, C33H30N2, has an E configuration at the imine double bond. The angle between the least-squares planes of the imine C=N—C group and the benzene ring of the 2,4,6-trimethylphenyl substituent is 85.38 (11°. The crystal structure is sustained mainly by intermolecular π–π interactions (3.510 Å between the two fluorene rings and some C—H...π interactions.

  10. Aqua[bis(2-ethyl-5-methyl-1H-imidazol-4-yl-κN3methane]oxalatocopper(II dihydrate

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    Yang-Hui Luo

    2011-02-01

    Full Text Available In the title compound, [Cu(C2O4(C13H20N4(H2O]·2H2O, the CuII atom exhibits a distorted square-pyramidal geometry with the two N atoms of the imidazole ligand and the two O atoms of the oxalate ligand forming the basal plane, while the O atom of the coordinated water molecule is in an apical position. The CuII atom is shifted 0.232 (2 Å out of the basal plane toward the water molecule. The asymmetric unit is completed by two solvent water molecules. These water molecules participate in the formation of an intricate three-dimensionnal network of hydrogen bonds involving the coordinated water molecule and the NH groups.

  11. Synthesis, crystal structure and biological activity of a novel 1,2,3-thidiazole compound

    International Nuclear Information System (INIS)

    Ke, W.

    2013-01-01

    A new 1,2,3-thiadiazole compound was synthesized and characterized by 1H NMR, MS and HRMS. The crystal structure of the title compound (C/sub 12/H/sub 11/ClN/sub 2/O/sub 4/S/sub 2/, Mr = 346.80) has been determined by single-crystal X-ray diffraction. The crystal is of triclinic, space group P-1 with a = 8.4425(17) A, b = 8.9801(18) A, c = 9.859(2) A, alpha = 84.36(3) degree, beta = 86.71(3)degree, lambda = 83.25(3) degree, V = 737.9(3)A3, Z 2, F(000) = 356, Dc = 1.561 g/cm/sup 3/, mu = 0.557 mm-1, the final R1 0.0380 and wR2 = 0.0982 for 2160 observed reflections with I > 2sigma(I). A total of 12585 reflections were collected, of which 2601 were independent (Rint 0.0364). The herbicidal activity of title compound was determined, the results showed the title compound displayed excellent herbicidal activity against Brassica campestris. (author)

  12. Crystal structure of ethyl (2S-9-methoxy-2-methyl-4-oxo-3,4,5,6-tetrahydro-2H- 2,6-methanobenzo[g][1,3,5]oxadiazocine-11-carboxylate

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    A. Dhandapani

    2015-02-01

    Full Text Available In the title compound, C15H18N2O5, the methoxyphenyl ring makes a dihedral angle of 84.70 (12° with the mean plane of the tetrahydropyrimidin-2(1H-one ring. Both the pyran and tetrahydropyrimidin-2(1H-one rings have distorted envelope conformations with the carboxylate-substituted C atom as the flap. In the crystal, molecules are linked via pairs of N—H...O hydrogen bonds, forming zigzag chains propagating along [010], which enclose R22(8 ring motifs. The chains are linked by C—H...π interactions, forming a two-dimensional network parallel to (100.

  13. Crystal structure of a two-dimensional grid-type iron(II coordination polymer: poly[[diaquatetra-μ-cyanido-diargentate(Iiron(II] trans-1,2-bis(pyridin-2-ylethylene disolvate

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    Jintana Othong

    2014-08-01

    Full Text Available In the title compound, {[Ag2Fe(CN4(H2O2]·2C12H10N2}n, the asymmetric unit contains one FeII cation, two water molecules, two dicyanidoargentate(I anions and two uncoordinating 1,2-bis(pyridin-2-ylethylene (2,2′-bpe molecules. Each FeII atom is six-coordinated in a nearly regular octahedral geometry by four N atoms from dicyanidoargentate(I bridges and two coordinating water molecules. The FeII atoms are bridged by dicyanidoargentate(I units to give a two-dimensional layer with square-grid spaces. The intergrid spaces with interlayer distance of 6.550 (2 Å are occupied by 2,2′-bpe guest molecules which form O—H...N hydrogen bonds to the host layers. This leads to an extended three-dimensional supramolecular architecture. The structure of the title compound is compared with some related compounds containing dicyanidoargentate(I ligands and N-donor organic co-ligands.

  14. 1,4-Iron Migration for Expedient Allene Annulations through Iron-Catalyzed C-H/N-H/C-O/C-H Functionalizations.

    Science.gov (United States)

    Mo, Jiayu; Müller, Thomas; Oliveira, João C A; Ackermann, Lutz

    2018-06-25

    C-H activation bears great potential for enabling sustainable molecular syntheses in a step- and atom-economical manner, with major advances having been realized with precious 4d and 5d transition metals. In contrast, we employed earth abundant, nontoxic iron catalysts for versatile allene annulations through a unique C-H/N-H/C-O/C-H functionalization sequence. The powerful iron catalysis occurred under external-oxidant-free conditions even at room temperature, while detailed mechanistic studies revealed an unprecedented 1,4-iron migration regime for facile C-H activations. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. 4-Benzyl-6-bromo-2-(4-chlorophenyl)-4H-imidazo[4,5-b]pyridine

    OpenAIRE

    Selma Bourichi; Youssef Kandri Rodi; Jerry P. Jasinski; Manpreet Kaur; Younes Ouzidan; El Mokhtar Essassi

    2017-01-01

    In the title compound, C19H13BrClN3, the chlorophenyl ring occupies an equatorial position with respect to the mean plane of the imidazopyridine unit, while the other phenyl ring is twisted by 4.1 (2)° with respect to the mean plane of the imidazopyridine unit. In the crystal, pairwise C—H...Br interactions link the molecules into dimers, forming an R22(16) ring motif. In addition, weak π–π stacking interactions stabilize the crystal packing.

  16. 4-Benzyl-6-bromo-2-(4-chlorophenyl-4H-imidazo[4,5-b]pyridine

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    Selma Bourichi

    2017-06-01

    Full Text Available In the title compound, C19H13BrClN3, the chlorophenyl ring occupies an equatorial position with respect to the mean plane of the imidazopyridine unit, while the other phenyl ring is twisted by 4.1 (2° with respect to the mean plane of the imidazopyridine unit. In the crystal, pairwise C—H...Br interactions link the molecules into dimers, forming an R22(16 ring motif. In addition, weak π–π stacking interactions stabilize the crystal packing.

  17. Crystal structures of 5-amino-N-phenyl-3H-1,2,4-di-thia-zol-3-iminium chloride and 5-amino-N-(4-chloro-phen-yl)-3H-1,2,4-di-thia-zol-3-iminium chloride monohydrate.

    Science.gov (United States)

    Yeo, Chien Ing; Tan, Yee Seng; Tiekink, Edward R T

    2015-10-01

    The crystal and mol-ecular structures of the title salt, C8H8N3S2 (+)·Cl(-), (I), and salt hydrate, C8H7ClN3S2 (+)·Cl(-)·H2O, (II), are described. The heterocyclic ring in (I) is statistically planar and forms a dihedral angle of 9.05 (12)° with the pendant phenyl ring. The comparable angle in (II) is 15.60 (12)°, indicating a greater twist in this cation. An evaluation of the bond lengths in the H2N-C-N-C-N sequence of each cation indicates significant delocalization of π-electron density over these atoms. The common feature of the crystal packing in (I) and (II) is the formation of charge-assisted amino-N-H⋯Cl(-) hydrogen bonds, leading to helical chains in (I) and zigzag chains in (II). In (I), these are linked by chains mediated by charge-assisted iminium-N(+)-H⋯Cl(-) hydrogen bonds into a three-dimensional architecture. In (II), the chains are linked into a layer by charge-assisted water-O-H⋯Cl(-) and water-O-H⋯O(water) hydrogen bonds with charge-assisted iminium-N(+)-H⋯O(water) hydrogen bonds providing the connections between the layers to generate the three-dimensional packing. In (II), the chloride anion and water mol-ecules are resolved into two proximate sites with the major component being present with a site occupancy factor of 0.9327 (18).

  18. (2E-3-(3-Methoxy-1-phenyl-1H-pyrazol-4-yl-2-propenal

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    Algirdas Šačkus

    2009-12-01

    Full Text Available The palladium-catalyzed reaction of 4-bromo-3-methoxy-1-phenyl-1H-pyrazole with acrolein diethyl acetal gives the title compound in good yield. Detailed spectroscopic data (1H NMR, 13C NMR, 15N NMR, IR, MS are presented.

  19. Methyl 4-[N-(5-bromopyrimidin-2-ylcarbamoyl]benzoate

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    Hui-Ling Hu

    2012-08-01

    Full Text Available In the title compound, C13H10BrN3O3, the pyrimidine and benzene rings are twisted with an interplanar angle of 58.4 (1°. The secondary amide group adopts a cis conformation with an H—N—C—O torsion angle of 14.8 (1°. In the crystal, molecules are connected into inversion dimers via pairs of N—H...N hydrogen bonds, generating an R22(8 motif. The dimers are further connected through a C—Br...O interaction [3.136 (1 Å and 169.31 (1°] into a chain along [110]. Weak C—H...N hydrogen bonds between the methyl benzoate groups and pyrimidine rings are also observed in the crystal structure.

  20. Bis{2-hydroxyimino-N′-[1-(2-pyridylethylidene]propanohydrazidato}zinc(II dihydrate

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    Yurii S. Moroz

    2010-02-01

    Full Text Available The title compound, [Zn(C10H11N4O22]·2H2O, was prepared by the reaction between Zn(CH3COO2·2H2O and 2-hydroxyimino-N′-[1-(2-pyridylethylidene]propanohydrazide (Hpop. The central ZnII atom has a distorted tetragonal-bipyramidal coordination geometry formed by two amide O atoms and four N atoms of two azomethine and two pyridine groups. In the crystal, complex molecules form layers parallel to the crystallographic b direction. The layers are connected by O—H...N and O—H...O hydrogen bonds involving the solvent water molecules.

  1. Crystal structure of chlorido(2-{1-[2-(4-chlorophenylhydrazin-1-ylidene-κN]ethyl}pyridine-κN(η5-pentamethylcyclopentadienylrhodium(III chloride

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    Neelakandan Devika

    2015-03-01

    Full Text Available The cation of the title compound, [Rh(η5-C5Me5Cl(C13H12ClN3]Cl, adopts a typical piano-stool geometry. The complex is chiral at the metal and crystallizes as a racemate. Upon coordination, the hydrazinylidenepyridine ligand is non-planar, an angle of 54.42 (7° being observed between the pyridine ring and the aromatic ring of the [2-(4-chlorophenylhydrazin-1-ylidene]ethyl group. In the crystal, a weak interionic N—H...Cl hydrogen bond is observed.

  2. N4H9Cu7S4: a hydrazinium-based salt with a layered Cu7S4- framework.

    Science.gov (United States)

    Mitzi, David B

    2007-02-05

    Crystals of a hydrazinium-based copper(I) sulfide salt, N4H9Cu7S4 (1), have been isolated by an ambient temperature solution-based process. In contrast to previously reported hydrazinium salts of main-group metal chalcogenides, which consist of isolated metal chalcogenide anions, and ACu7S4 (A = NH4+, Rb+, Tl+, K+), which contains a more three-dimensional Cu7S4- framework with partial Cu-site occupancy, the structure of 1 [P21, a = 6.8621(4) A, b = 7.9851(4) A, c = 10.0983(5) A, beta = 99.360(1) degrees , Z = 2] is composed of extended two-dimensional Cu7S4- slabs with full Cu-site occupancy. The Cu7S4- slabs are separated by a mixture of hydrazinium and hydrazine moieties. Thermal decomposition of 1 into copper(I) sulfide proceeds at a significantly lower temperature than that observed for analogous hydrazinium salts of previously considered metal chalcogenides, completing the transition at temperatures as low as 120 degrees C. Solutions of 1 may be used in the solution deposition of a range of Cu-containing chalcogenide films.

  3. Synthesis, crystal and supramolecular structure of rac-N-acetyl-2- thiohydantoin-asparagine

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    Gerzon E. Delgado

    2014-05-01

    Full Text Available The title compound, C7H9N3O3S, also known as rac-N-acetyl-5-propionamide-2-thioxo-imidazolidin-4-one, crystallize in the monoclinic system with space group P21/n (Nº14, Z=4, and unit cell parameters a= 9.338 (7 Å, b= 7.545 (5 Å, c= 13.212 (10 Å, E= 97.10 (2°, V= 932.8 (12 Å3. The acetyl group and the mean plane of the ureido group form an angle of 81.0 (2°. In the supramolecular structure, the molecules are joined by N--H···O hydrogen bonds into cyclic structures with graph-set R2 2(14 and R2 2(16, forming a three-dimensional network.

  4. Di-?-cyanido-tetra?cyanido(5,5,7,12,12,14-hexa?methyl-1,4,8,11-tetra?aza?cyclo?tetra?decane)[N-(quinolin-8-yl)quinoline-2-carboxamidato]diiron(III)nickel(II) 2.07-hydrate

    OpenAIRE

    Yang, Yuqi; Zhou, Hongbo; Shen, Xiaoping

    2013-01-01

    The asymmetric unit of the title complex, [Fe2Ni(C19H12N3O)2(CN)6(C16H36N4)]?2.07H2O, contains one [Fe(qcq)(CN)3]? anion, half a [Ni(teta)]2+ cation and two partially occupied inter?stitial water mol?ecules [qcq? is the N-(quinolin-8-yl)quinoline-2-carboxamidate anion and teta is 5,5,7,12,12,14-hexa?methyl-1,4,8,11-tetra?aza?cyclo?tetra?deca?ne]. In the complex mol?ecule, two [Fe(qcq)(CN)3]? anions additionally coordinate the central [Ni(teta)]2+ cation through cyanide groups in a trans mode,...

  5. 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.

  6. 4-Aminobenzoic acid–4,4′-(propane-1,3-diyldipyridine (1/1

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    Fwu Ming Shen

    2010-11-01

    Full Text Available In the crystal structure of the title compound, C13H14NC7H7NO2, the 4,4′-trimethylene-dipyridine (TMDP molecule displays an approximately planar structure, the maximum atomic deviation excluding H atoms being 0.118 (2 Å and the dihedral angle between the pyridine rings 4.59 (10°. The TMDP and 4-aminobenzoic acid (ABA molecules are linked by O—H...N and N—H...N hydrogen bonding, while ABA molecules are linked by O—H...O hydrogen bonding. C—H...π interactions are also observed between the methylene groups of TMDP molecules and the benzene rings of ABA molecules.

  7. Crystal structure of (1S,3R,8R,10S-2,2-dichloro-10-hydroxy-3,7,7,10-tetramethyltricyclo[6.4.0.01,3]dodecan-9-one

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    Ahmed Benzalim

    2016-05-01

    Full Text Available The asymmetric unit of the title compound, C16H24Cl2O2, contains two independent molecules (A and B which are built from three fused rings, viz. a seven-membered heptane ring, a six-membered cyclohexyl ring bearing a ketone and an alcohol group, and a cyclopropane ring bearing two Cl atoms. In the crystal, the two molecules are linked via two O—H...O hydrogen bonds, forming an A–B dimer with an R22(10 ring motif. The A molecules of these dimers are linked via a C—H...O hydrogen bond, forming chains propagating along the a-axis direction. Both molecules have the same absolute configuration, i.e. 1S,3R,8R,10S, which is based on the synthetic pathway and further confirmed by resonant scattering [Flack parameter = 0.03 (5].

  8. catena-Poly[[[dichloridozinc(II]-μ-1,4-bis(1H-benzimidazol-2-yl-κN3butane] 1,4-bis(1H-benzimidazol-2-ylbutane solvate

    Directory of Open Access Journals (Sweden)

    Yan-Ling Zhou

    2010-01-01

    Full Text Available In the crystal structure of the title coordination polymer/co-crystal, {[ZnCl2(C18H18N4C18H18N4}n, the tetrahedrally coordinated ZnII ions are linked by the N-heterocycle into a linear chain. Another N-heterocycle present is not coordinated to the metal atom but interacts with the chain through N—H...N and N—H...Cl hydrogen bonds. The butyl chain of the uncoordinated ligand is disordered over three positions in a 0.511 (4:0.289 (5:0.200 (5 ratio.

  9. 2-[4-(Dimethylaminophenyl]-3,3-difluoro-3H-naphtho[1,2-e][1,3,2]oxazaborinin-2-ium-3-uide

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    Błażej Dziuk

    2017-08-01

    Full Text Available In the title compound, C19H17BF2N2O, a twist about the N—C single bond is observed, making the cross conjugation not as efficient as in the case of a planar structure. The borone complex has tetrahedral geometry. In the crystal, molecules are conected by weak C—H...F hydrogen bonds.

  10. 6-Hydroxy-5-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl(4-nitrophenylmethyl]-1,3-dimethylpyrimidine-2,4(1H,3H-dione

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    N. Sureshbabu

    2013-11-01

    Full Text Available In the title compound, C21H23N3O7, the pyrimidinedione ring adopts a screw-boat conformation, whereas the cyclohexenone ring adopts an envelope conformation, with the C atom bearing the methyl groups as the flap atom. The dihedral angle between the mean planes of the pyrimidinedione and cyclohexenone rings is 58.78 (2°. The pyrimidinedione and cyclohexenone rings form dihedral angles of 59.94 (3 and 54.73 (2°, respectively, with the 4-nitrophenyl ring. Relatively strong intramolecular O—H...O hydrogen bonds are observed. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming a chain along the c-axis direction.

  11. Tetraaquabis(1,10-phenanthroline-κ2N,N′strontium 5,5′-diazenediylditetrazolide

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    Bao-Juan Jiao

    2010-11-01

    Full Text Available The title complex, [Sr(C12H8N22(H2O4](C2N10, contains an [Sr(phen2(H2O4]2+ cation (phen is 1,10-phenanthroline and a 5,5′-diazenediylditetrazolide anion (site symmetry 2. The Sr2+ cation (site symmetry 2 is coordinated by four N atoms from two chelating phen and four water molecules. In the crystal structure, the water molecules and the N atoms in the tetrazolide rings form an extensive range of O—H...N hydrogen bonds which link the complex into a two-dimensional structure. An adjacent layer further yields a three-dimensional supramolecular network by offset face-to-face π–π stacking interactions of the phen ligands [with centroid–centroid distances of 3.915 (2 and 4.012 (2 Å]. The two bridging N atoms of the anion are equally disordered about the twofold rotation axis.

  12. Crystal and molecular structures of benzo[4,5]imidazo[1,2-c]quinazolin-6-one and 10-carboxybenzo[4,5]imidazo[1,2-c]quinazolin-6-one: A quantum-chemical study of their tautomerism

    International Nuclear Information System (INIS)

    Koval’chukova, O. V.; Stash, A. I.; Strashnov, P. V.; Neborak, E. V.; Strashnova, S. B.; Zaitsev, B. E.

    2011-01-01

    Benzo[4,5]imidazo[1,2-c]quinazolin-6-one and 10-carboxybenzo[4,5]imidazo[1,2-c]quinazolin-6-one were isolated in the crystalline state and studied by X-ray diffraction. The crystal and molecular structures of these compounds were determined by X-ray diffraction. The energy characteristics of the tautomeric and ionic forms were calculated by the quantum-chemical PM3 method.

  13. N-[(2S-4-Chloro-2-(l-menthyloxy-5-oxo-2,5-dihydro-3-furyl]-l-alanine

    Directory of Open Access Journals (Sweden)

    Kai Yang

    2009-05-01

    Full Text Available The title compound, C17H26ClNO5, was prepared via a tandem asymmetric Michael addition–elimination reaction of (5S-3,4-dichloro-5-(l-menthyloxyfuran-2(5H-one and l-alanine in the presence of potassium hydroxide. The five-membered furanone ring is approximately planar while the six-membered menthyloxy ring adopts a chair conformation. The crystal packing is stabilized by intermolecular O—H...O and N—H...O hydrogen bonds.

  14. [μ-1,1′-(Butane-1,4-diyldi-1H-benzimidazole-κ2N3:N3′]bis{[N,N′-bis(carboxymethylethylenediamine-N,N′-diacetato-κ5O,O′,O′′,N,N′]mercury(II} methanol disolvate

    Directory of Open Access Journals (Sweden)

    Gang-Sen Li

    2009-08-01

    Full Text Available The binuclear title complex, [Hg2(C10H14N2O82(C18H18N4]·2CH3OH, lies on an inversion center with the unique HgII ion coordinated in a disorted octahedral environment with one Hg—N bond significantly shorter than the other two. In the crystal structure, intermolecular O—H...O hydrogen bonds link complex and solvent molecules into a three-dimensional network.

  15. Design-dependent gauge factors of highly doped n-type 4H-SiC piezoresistors

    International Nuclear Information System (INIS)

    Akiyama, T; Briand, D; De Rooij, N F

    2012-01-01

    This paper presents the experimentally obtained gauge factor (GF) of 4H-SiC piezoresistors, fabricated out of the n-type epitaxial layer and characterized on millimeter-size SiC cantilever beams at room temperature. It was found that the GF is dependent on the piezoresistor's length and width. Piezoresistors narrower than approximately 30 µm showed a width-dependent GF. The highest GF of 20.8 was obtained with a single element piezoresistor in transverse orientation. In longitudinal orientation, the highest GF was −10, which was obtained with a clustered piezoresistor with plural identical elements. Essential factors to consider for the design of optimum 4H-SiC piezoresistors for a Wheatstone bridge configuration are presented. (paper)

  16. Redox-neutral rhodium-catalyzed C-H functionalization of arylamine N-oxides with diazo compounds: primary C(sp(3))-H/C(sp(2))-H activation and oxygen-atom transfer.

    Science.gov (United States)

    Zhou, Bing; Chen, Zhaoqiang; Yang, Yaxi; Ai, Wen; Tang, Huanyu; Wu, Yunxiang; Zhu, Weiliang; Li, Yuanchao

    2015-10-05

    An unprecedented rhodium(III)-catalyzed regioselective redox-neutral annulation reaction of 1-naphthylamine N-oxides with diazo compounds was developed to afford various biologically important 1H-benzo[g]indolines. This coupling reaction proceeds under mild reaction conditions and does not require external oxidants. The only by-products are dinitrogen and water. More significantly, this reaction represents the first example of dual functiaonalization of unactivated a primary C(sp(3) )H bond and C(sp(2) )H bond with diazocarbonyl compounds. DFT calculations revealed that an intermediate iminium is most likely involved in the catalytic cycle. Moreover, a rhodium(III)-catalyzed coupling of readily available tertiary aniline N-oxides with α-diazomalonates was also developed under external oxidant-free conditions to access various aminomandelic acid derivatives by an O-atom-transfer reaction. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Low-temperature solid-state preparation of ternary CdS/g-C{sub 3}N{sub 4}/CuS nanocomposites for enhanced visible-light photocatalytic H{sub 2}-production activity

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, Feiyue; Yin, Hui; Xiang, Quanjun, E-mail: xiangqj@mail.hzau.edu.cn

    2017-01-01

    Highlights: • CdS/g-C{sub 3}N{sub 4}/CuS composite were synthesized by low-temperature solid-state method. • CdS/g-C{sub 3}N{sub 4}/CuS show enhanced visible-light photocatalytic H{sub 2} evolution activity. • The enhanced photocatalytic H{sub 2} production activity is due to the heterojunction. • Heterojunction between the components promote charge separation/transfer property. - Abstract: Low-temperature solid-state method were gradually demonstrated as a high efficiency, energy saving and environmental protection strategy to fabricate composite semiconductor materials. CdS-based multiple composite photocatalytic materials have attracted increasing concern owning to the heterostructure constituents with tunable band gaps. In this study, the ternary CdS/g-C{sub 3}N{sub 4}/CuS composite photocatalysts were prepared by a facile and novel low-temperature solid-state strategy. The optimal ternary CdS/g-C{sub 3}N{sub 4}/CuS composite exhibits a high visible-light photocatalytic H{sub 2}-production rate of 57.56 μmol h{sup −1} with the corresponding apparent quantum efficiency reaches 16.5% at 420 nm with Na{sub 2}S/Na{sub 2}SO{sub 3} mixed aqueous solution as sacrificial agent. The ternary CdS/g-C{sub 3}N{sub 4}/CuS composites show the enhanced visible-light photocatalytic H{sub 2}-evolution activity comparing with the binary CdS-based composites or simplex CdS. The enhanced photocatalytic activity is ascribed to the heterojunctions and the synergistic effect of CuS and g-C{sub 3}N{sub 4} in promotion of the charge separation and charge mobility. This work shows that the low-temperature solid-state method is efficient and environmentally benign for the preparation of CdS-based multiple composite photocatalytic materials with enhanced visible-light photocatalytic H{sub 2}-production activity.

  18. 5-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-ylmethylene]-1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H-dione

    Directory of Open Access Journals (Sweden)

    Salman A. Khan

    2010-03-01

    Full Text Available The title compound, 5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-ylmethylene]-1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H-dione, has been synthesized by condensation of 1,3-diethyl-2-thiobarbituric acid and 3,5-dimethyl-1-phenylpyrazole-4-carbaldehyde in ethanol in the presence of pyridine. The structure of this new compound was confirmed by elemental analysis, IR, 1H-NMR, 13C-NMR and EI-MS spectral analysis.

  19. N-(2,5-Dimethylphenyl-4-methylbenzenesulfonamide

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    B. Thimme Gowda

    2010-01-01

    Full Text Available In the crystal structure of the title compound, C15H17NO2S, the conformation of the N—C bond in the C—SO2—NH—C segment has gauche torsions with respect to the S=O bonds. The molecule is bent at the S atom with a C—SO2—NH—C torsion angle of −61.0 (2°. The dihedral angle between the two aromatic rings is 49.4 (1°. The crystal structure features inversion-related dimers linked by pairs of N—H...O hydrogen bonds.

  20. 4-Nitro-N-(8-quinolylbenzamide

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    Li Zhou

    2008-12-01

    Full Text Available In the title compound, C16H11N3O3, the amide group is twisted away from the plane of the quinoline benzene ring by 3.93 (5°, but is twisted away from the nitrobenzene ring by 22.68 (4°. A weak intramolecular C—H...O hydrogen bond is observed. In the crystal structure, molecules are linked into a chain along the a axis by intermolecular C—H...O hydrogen bonds.

  1. Fingerprints of field-induced Berezinskii–Kosterlitz–Thouless transition in quasi-two-dimensional S=1/2 Heisenberg magnets Cu(en)(H{sub 2}O){sub 2}SO{sub 4} and Cu(tn)Cl{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Baranová, Lucia [Civil Engineering Faculty, Department of Applied Mathematics, Technical University of Košice, Vysokoškolská 4 SK-042 00, Košice (Slovakia); Orendáčová, Alžbeta, E-mail: alzbeta.orendacova@upjs.sk [Center of Low Temperature Physics, Faculty of Science, P. J. Šafárik University, Park Angelinum 9 SK-041 54, Košice (Slovakia); Čižmár, Erik [Center of Low Temperature Physics, Faculty of Science, P. J. Šafárik University, Park Angelinum 9 SK-041 54, Košice (Slovakia); Tarasenko, Róbert; Tkáč, Vladimír [Center of Low Temperature Physics, Faculty of Science, P. J. Šafárik University, Park Angelinum 9 SK-041 54, Košice (Slovakia); Charles University, Faculty of Mathematics and Physics, Ke Karlovu 5 12116, Prague (Czech Republic); Orendáč, Martin; Feher, Alexander [Center of Low Temperature Physics, Faculty of Science, P. J. Šafárik University, Park Angelinum 9 SK-041 54, Košice (Slovakia)

    2016-04-15

    Organo-metallic compounds Cu(en)(H{sub 2}O){sub 2}SO{sub 4} (en=C{sub 2}H{sub 8}N{sub 2}) and Cu(tn)Cl{sub 2} (tn=C{sub 3}H{sub 10}N{sub 2}) representing S=1/2 quasi-two-dimensional Heisenberg antiferromagnets with an effective intra-layer exchange coupling J/k{sub B}≈3 K, have been examined by specific heat measurements at temperatures down to nominally 50 mK and magnetic fields up to 14 T. A comparative analysis of magnetic specific heat in zero magnetic field revealed nearly identical contribution of short-range magnetic correlations and significant differences were observed at lowest temperatures. A phase transition to long-range order was observed in Cu(en)(H{sub 2}O){sub 2}SO{sub 4} at T{sub C}=0.9 K while hidden in Cu(tn)Cl{sub 2}. A response of both compounds to the application of magnetic field has rather universal features characteristic for a field-induced Berezinskii–Kosterlitz–Thouless transition theoretically predicted for ideal two-dimensional magnets. - Highlights: • Magnetic specific heat of Cu(en)(H{sub 2}O){sub 2}SO{sub 4} (1) and Cu(tn)Cl{sub 2} (2) was analysed. • In zero magnetic field, (1) and (2) behave as quasi-two-dimensional magnets. • We observed universal thermodynamic response of (1) and (2) to applied field. • Features of field-induced Berezinskii–Kosterlitz–Thouless transition were detected.

  2. Crystal structure of N,N′-bis[2-((benzyl{[5-(dimethylaminonaphthalen-1-yl]sulfonyl}aminoethyl]naphthalene-1,8:4,5-tetracarboximide 1,2-dichlorobenzene trisolvate

    Directory of Open Access Journals (Sweden)

    Miguel Ángel Claudio-Catalán

    2016-10-01

    Full Text Available The asymmetric unit of the title compound, C56H50N6O8S2·3C6H4Cl2, contains two half-molecules of the parent, A and B, which both have crystallographic inversion symmetry, together with three 2,3-dichlorobenzene molecules of solvation. Molecules A and B are conformationally similar, with dihedral angles between the central naphthalenediimide ring and the peripheral naphthalene and benzyl rings of 2.43 (7, 81.87 (7° (A and 3.95 (7, 84.88 (7° (B, respectively. The conformations are stabilized by the presence of intramolecular π–π interactions between the naphthalene ring and the six-membered diimide ring of the central naphthalenediimide moiety, with ring centroid-to-centroid distances of 3.5795 (8 Å (A and 3.5640 (8 Å (B. In the crystal, C—H...O hydrogen bonds link the molecules into infinite supramolecular chains along the c axis. These chains are interconnected through C—H...π and offset π–π interactions, generating supramolecular nanotubes which are filled by 1,2-dichlorobenzene molecules.

  3. Synthesis of racemic, S(+)- and R(-)-N-[methyl- [sup 3]H]3,4-methylenedioxymethamphetamine

    Energy Technology Data Exchange (ETDEWEB)

    Hashimoto, Kenji; Hirai, Katsumi; Goromaru, Tsuyoshi (Fukuyama Univ. (Japan). Faculty of Pharmacy and Pharmaceutical Sciences)

    1990-04-01

    The synthesis of 3,4-methylenedioxymethampetamine (MDMA), a serotonergic neurotoxin, labeled with tritium is described. Labeling was accomplished by N-alkylation of the free base of the corresponding desmethyl compound using [[sup 3]H]methyl iodide. The compound was purified by preparative HPLC. The radiochemical yield was about 60% based on [[sup 3]H]methyl iodide. The radiochemical purity was more than 95% from HPLC and TLC. Furthermore, S(+)- and R(-)-[[sup 3]H]MDMA were completely separated by analytical HPLC with chiral column. (author).

  4. Propane-1,2-diammonium bis(pyridine-2,6-dicarboxylato-κ3O,N,O′nickelate(II tetrahydrate

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    Mohammad Ghadermazi

    2008-07-01

    Full Text Available The reaction of nickel(II nitrate hexahydrate, propane-1,2-diamine and pyridine-2,6-dicarboxylic acid in a 1:2:2 molar ratio in aqueous solution resulted in the formation of the title compound, (C3H12N2[Ni(C7H3NO42]·4H2O or (p-1,2-daH2[Ni(pydc2]·4H2O (where p-1,2-da is propane-1,2-diamine and pydcH2 is pyridine-2,6-dicarboxylic acid. The geometry of the resulting NiN2O4 coordination can be described as distorted octahedral. Considerable C=O...π stacking interactions are observed between the carboxylate C=O groups and the pyridine rings of the (pydc2− fragments, with O...π distances of 3.1563 (12 and 3.2523 (12 Å and C=O...π angles of 95.14 (8 and 94.64 (8°. In the crystal structure, a wide range of non-covalent interactions, consisting of hydrogen bonding [O—H...O, N—H...O and C—H...O, with D...A distances ranging from 2.712 (2 to 3.484 (2 Å], ion pairing, π–π [centroid-to-centroid distance = 3.4825 (8 Å] and C=O...π stacking, connect the various components to form a supramolecular structure.

  5. 4,4′-Dichloro-2,2′-[(3aR,7aR/3aS,7aS-2,3,3a,4,5,6,7,7a-octahydro-1H-1,3-benzimidazole-1,3-diylbis(methylene]diphenol

    Directory of Open Access Journals (Sweden)

    Michal Dušek

    2010-10-01

    Full Text Available Molecules of the the title compound, C21H24Cl2N2O2, are located on a twofold rotation axis, which passes through the C atom linking the two N atoms. Two intramolecular O—H...N hydrogen bonds were observed. In the crystal, non-classical intermolecular C—H...O hydrogen bonds link the molecules into chains along the a axis. The crystal studied was a racemic twin.

  6. 5-Bromo-N3-[(E-(6-bromopyridin-2-ylmethylidene]pyridine-3,4-diamine

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    Mingjian Cai

    2011-12-01

    Full Text Available The title compound, C11H8Br2N4, is a Schiff base obtained from 6-bromopicolinaldehyde and 5-bromopyridine-3,4-diamine. The molecule has an E configuration about the C=N bond and the dihedral angle between the two pyridine rings is 14.02 (1°. The observed conformation is stabilised by an intramolecular N—H...N hydrogen bond. In the crystal, molecules are stacked along the b axis and are linked through N—H...N hydrogen bonds into chains along the c axis.

  7. Design, synthesis and molecular docking study of thienopyrimidin-4(3H-thiones as antifungal agents

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    Sanjay B. Bari

    2017-01-01

    Full Text Available In an attempt to find a new class of antimicrobial agents, a series of thienopyrimidin-4(3H-thiones 4(H1–H36 were synthesized and evaluated for in vitro antifungal activity against Candida albicans (NCIM 3471, Aspergillus niger (NCIM 545, and Penicillium chrysogenum (NCIM 709. The title compounds were synthesized by thionation of thienopyrimidin-4(3H-ones 3(H1–H36 using Lawesson’s reagent. All the compounds were characterized using elemental analytical (C, H, and N and spectral (FT-IR, 1H NMR, 13C NMR and MS data. Among the tested compounds, 5-(4-chlorophenyl-2-(pyridin-3-ylthieno[2,3-d]pyrimidine-4(3H-thione 4(H11, 2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-4(3H-thione 4(H18, and 2-(butylsulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-4(3H-thione 4(H32 were identified as potentially excellent antifungal agents. They exhibited potent antifungal activity against C. albicans (MIC; 4 μg/mL, A. niger (MIC; 2 μg/mL, and P. chrysogenum (MIC; 2 μg/mL comparable with that of ketoconazole. The binding mode of compounds by SP docking studies shows that it fits well into the active site cavity of DHFR. Lipinski’s rule and in silico ADME pharmacokinetic parameters are within the acceptable range defined for human use thereby indicating their potential as drug-like molecules.

  8. Development of High Quality 4H-SiC Thick Epitaxy for Reliable High Power Electronics Using Halogenated Precursors

    Science.gov (United States)

    2016-08-02

    defects :=()llowed by a second buffer epilayer gro\\\\ th with ~: urn thickness with high n-type dopi:1g (- 5£17 cm-3) for the same C/Si ratio of ~1.4 at...gradient, pressure , etc.) can further reduce the parasitic deposition, especially in TFS-growth. • Thick epitaxy on-axis 4H-SiC Growth at High Growth...From - To) 08/02/2016 Final Technical Report 01-Apr-10 Through 31-Mar-14 4. TITLE AND SUBTITLE 5a. CONTRACT NUMBER Development of High Quality 4H

  9. (7aR-1-[(2R,5S,E-6-Hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methylhexahydro-1H-inden-4(2H-one

    Directory of Open Access Journals (Sweden)

    Marcos L. Rivadulla

    2013-02-01

    Full Text Available The chiral title compound, C19H32O2, contains a [4.3.0]-bicyclic moiety in which the shared C—C bond presents a trans configuration and a side chain in which the C=C double bond shows an E conformation. The conformations of five- and six-membered rings are envelope (with the bridgehead atom bearing the methyl substituent as the flap and chair, respectively, with a dihedral angle of 4.08 (17° between the idealized planes of the rings. In the crystal, the molecules are self-assembled via classical O—H...O hydrogen bonds, forming chains along [112]; these chains are linked by weak non-classical C—H...O hydrogen bonds, giving a two-dimensional supramolecular structure parallel to (010. The absolute configuration was established according to the configuration of the starting material.

  10. Bis{N-[5-(4-methoxyphenyl-1,3,4-oxadiazol-2-yl]ethanimidamidato}copper(II

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    Yacine Djebli

    2010-04-01

    Full Text Available The title compound, [Cu(C11H11N4O22], was prepared by solvothermal synthesis using 2-amino-5-(4-methoxyphenyl-1,3,4-oxadiazole and copper sulfate pentahydrate in an acetonitrile solution. The CuII atom lies on an inversion center and is four-coordinated in a slightly distorted square-planar geometry by four N atoms of the ligands obtained from the formation of a bond between the amine N atom of the oxadiazole molecule and the nitrile C atom of the solvent. In the crystal structure an intermolecular N—H...N hydrogen bond links inversion-related molecules.

  11. 4-(4-Chlorophenyl-6-(methylsulfanylpyrimidin-2-amine

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    Qi-Hua Zhao

    2009-08-01

    Full Text Available In the title compound, C11H10ClN3S, the dihedral angle between the benzene and pyrimidine rings is 3.99 (4°. In the crystal, intermolecular N—H...N hydrogen bonds link the molecules into ribbons of R22(8 rings parallel to [100]. Weak C—H...S contacts connect adjacent ribbons into a two-dimensional undulating layer-like structure extending parallel to (110. The benzene and pyrimidine rings of adjacent molecules have the offset face-to-face π–π stacking interactions in a zigzag fashion along the c axis, with perpendicular ring distances of 3.463 and 3.639 Å, and a dihedral angle between the planes of 3.99< (2°. The distance between the ring centroids is 4.420 (2 Å.

  12. (2S,4aR,6aR,7R,9S,10aS,10bR-7-Carboxy-2-(3-furyl-6a,10b-dimethyl-4,10-dioxoperhydrobenzo[f]isochromen-9-yl acetate

    Directory of Open Access Journals (Sweden)

    2009-03-01

    Full Text Available The asymmetric unit of the title compound, C22H26O8, contains two crystallographically independent molecules with closely comparable conformations (r.m.s. overlay = 0.54 Å for 30 non-H atoms. All six-membered rings display chair conformations, with a slight distortion for the lactone ring. The molecules are connected by O—H...O hydrogen bonds into chains along [010], with the independent molecules segregated into separate chains. The two molecules in the asymmetric unit face each other in a head-to-tail fashion, with the furan ring of one molecule turned towards the carboxylic acid terminal of the other molecule.

  13. N,N′-Bis(3-chloro-2-fluorobenzylideneethane-1,2-diamine

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    Reza Kia

    2008-10-01

    Full Text Available The molecule of the title centrosymmetric Schiff base compound, C16H12Cl2F2N2, adopts an E configuration with respect to the azomethine C=N bond. The imino groups are coplanar with the aromatic rings. Within the molecule, the planar units are parallel, but extend in opposite directions from the dimethylene bridge. An interesting feature of the crystal structure is the short intermolecular Cl...F [3.1747 (5 Å] interactions, which are shorter than the sum of the van der Waals radii of these atoms. These interactions link neighbouring molecules along the b axis. The crystal structure is further stabilized by π–π interactions, with a centroid–centroid distance of 3.5244 (4 Å.

  14. Bis(4-aminobenzenesulfonamide-κN4dichloridozinc

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    Sabrina Benmebarek

    2014-01-01

    Full Text Available In the title compound, [ZnCl2(C6H8N2O2S2], the ZnII ion lies on a twofold rotation axis and has a slightly distorted tetrahedral coordination geometry, involving two Cl atoms and two N atoms from the amino groups attached directly to the benzene rings [Zn—Cl = 2.2288 (16 Å and Zn—N = 2.060 (5 Å]. The dihedral angle between the benzene rings is 67.1 (3°. The crystal packing can be describe as layers in a zigzag arrangement parallel to (001. The amine H atoms act as donor atoms and participate in intermolecular N—H...O and N—H...Cl hydrogen bonds, forming a three-dimensional network.

  15. 4′-Methyl-1H-14′,19′-dioxa-4′-azaspiro[indole-3,5′-tetracyclo[18.4.0.02,6.08,13]tetracosane]-1′(24′,8′,10′,12′,20′,22′-hexaene-2,7′(3H-dione

    Directory of Open Access Journals (Sweden)

    Sibi Narayanan

    2012-12-01

    Full Text Available In the title compound, C29H28N2O4, the indoline ring system is essentially planar, with a maximum deviation of 0.027 (2 Å; the carbonyl O atom lies 0.102 (1 Å out of the least-squares plane of the indole ring. The pyrrolidine ring adopts a C-envelope conformation, with a C atom displaced by 0.643 (2 Å from the mean plane formed by the remaining ring atoms. The pyrrolidine ring makes a dihedral angle of 86.1 (8° with the indoline ring system. In the crystal, N—H...O hydrogen bonds result in the formation of cyclic centrosymmetric dimers [R22(8]. C—H...π interactions also occur, leading to a chain along the b-axis direction. There is a rather weak π–π electron interaction between the pyrrazole and benzene rings, with a centroid–centroid distance of 3.765 (1 Å.

  16. Synthesis and crystal structures of new complexes of Np(V) glycolate with 2,2'-bipyridine, [NpO2(C10H8N2)(OOC2H2OH)].1.5H2O and [NpO2(C10H8N2)(OOC2H2OH)].2.5H2O

    International Nuclear Information System (INIS)

    Charushnikova, I.A.; Krot, N.N.; Starikova, Z.A.

    2009-01-01

    Single crystals were prepared, and the structures of two complexes of Np(V) glycolate with 2,2'-bipyridine of the compositions [NpO 2 (C 10 H 8 N 2 )(OOC 2 H 2 OH)].1.5H 2 O (I) and [NpO 2 (C 10 H 8 N 2 )(OOC 2 H 2 OH)]2.5H 2 O (II) were studied. The structures of the compounds are based on neptunyl-glycolate chains in which the glycolate anion manifests its complexation ability in different manner. In structure I, the bidentate-bridging anion links the adjacent NpO 2 - cations through the oxygen atoms of the carboxylate group. The neptunyl-glycolate chains of I exhibits the mutual coordination of the NpO 2 - cations acting toward each other simultaneously as ligands and coordinating centers. In compound II, the glycolate anion is bidentately coordinated to one neptunium atom to form a planar five-membered metallocycle [NpOCCO]. The O atom external with respect to the metallocycle is in the coordination environment of the adjacent neptunyl. The nitrogen-containing molecular ligand Bipy is included into the coordination environment of Np. The coordination polyhedron of the Np atoms in both structures is a pentagonal bipyramid in which the average Np-N bond length is 2.666 Aa (I) and 2.596 Aa (II). (orig.)

  17. (Carbonato-κO,O')bis-(1,10-phenan-throline-κN,N')cobalt(III) nitrate monohydrate.

    Science.gov (United States)

    Andaç, Omer; Yolcu, Zuhal; Büyükgüngör, Orhan

    2009-12-12

    The crystal structure of the title compound, [Co(CO(3))(C(12)H(8)N(2))(2)]NO(3)·H(2)O, consists of Co(III) complex cations, nitrate anions and uncoordinated water mol-ecules. The Co(III) cation is chelated by a carbonate anion and two phenanthroline ligands in a distorted octa-hedral coordination geometry. A three-dimensional supra-molecular 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 (1)Å] inter-actions.

  18. Crystal structure of bis-[N-(2-hy-droxy-eth-yl)-N-methyl-dithio-carbamato-κ2S,S'](pyridine)-zinc(II) pyridine monosolvate and its N-ethyl analogue.

    Science.gov (United States)

    Poplaukhin, Pavel; Tiekink, Edward R T

    2017-07-01

    The common structural feature of the title compounds, [Zn(C 4 H 8 NOS 2 ) 2 (C 5 H 5 N)]·C 5 H 5 N (I) and [Zn(C 5 H 10 NOS 2 ) 2 (C 5 H 5 N)]·C 5 H 5 N (II), which differ by having di-thio-carbamate N-bound methyl (I) and ethyl (II) groups, is the coordination of each Zn II atom by two non-symmetrically chelating di-thio-carbamate ligands and by a pyridine ligand; in each case, the non-coordinating pyridine mol-ecule is connected to the Zn-containing mol-ecule via a (hy-droxy)O-H⋯N(pyridine) hydrogen bond. The resulting NS 4 coordination geometry is closer to a square-pyramid than a trigonal bipyramid in the case of (I), but almost inter-mediate between the two extremes in (II). The mol-ecular packing features (hy-droxy)O-H⋯O(hy-droxy) hydrogen bonds, leading to supra-molecular chains with a zigzag arrangement along [10-1] (I) or a helical arrangement along [010] (II). In (I), π-π [inter-centroid distances = 3.4738 (10) and 3.4848 (10) Å] between coordinating and non-coordinating pyridine mol-ecules lead to stacks comprising alternating rings along the a axis. In (II), weaker π-π contacts occur between centrosymmetrically related pairs of coordinating pyridine mol-ecules [inter-centroid separation = 3.9815 (14) Å]. Further inter-actions, including C-H⋯π(chelate) inter-actions in (I), lead to a three-dimensional architecture in each case.

  19. N-{(2S-3-Hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-ylsulfanyl]-1-phenyl-2-butyl}-4-methylbenzenesulfonamide

    Directory of Open Access Journals (Sweden)

    Claudia R. B. Gomes

    2011-09-01

    Full Text Available The thiadiazoyl and sulfonyl-benzene rings in the title compound, C20H23N3O3S3, are aligned to the same side of the molecule, forming a twisted `U' shape [dihedral angle = 77.6 (5°]. The benzyl-benzene ring is orientated in the opposite direction from the molecule but projects approximately along the same axis as the other rings [dihedral angle between benzene rings = 28.2 (5°] so that, overall, the molecule has a flattened shape. The hydroxy and amine groups are almost syn which enables the formation of intermolecular hydroxy-OH...N(thiadiazoyl and amine-H...O(sulfonyl hydrogen bonds leading to a supramolecular chain aligned along the a axis.

  20. N-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl-4,4′′-difluoro-5′-hydroxy-1,1′:3′,1′′-terphenyl-4′-carboxamide

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    Hoong-Kun Fun

    2012-09-01

    Full Text Available The asymmetric unit of the title compound, C27H16F2N2O4, consists of two crystallographically independent molecules (A and B. In molecule B, the isoindoline-1,3-dione ring system is disordered over two set of sites with a site-occupancy ratio of 0.658 (12:0.342 (12. In molecule A, the fluoro-substituted benzene rings make dihedral angles of 18.36 (8 and 46.37 (8° with the central benzene ring, whereas the corresponding angles are 40.90 (8 and 52.89 (9° in molecule B. The isoindoline ring system in molecule A and the major and minor components of the disordered isoindoline ring system in molecule B make dihedral angles of 58.50 (4, 54.13 (16 and 70.01 (28 °, respectively, with their attached benzene rings, linked through the amide group. An intramolecular O—H...O hydrogen bond generates an S(6 ring in each molecule. In the crystal, molecules are linked by N—H...O, C—H...F and C—H...O hydrogen bonds into sheets lying parallel to the bc plane. The crystal studied was a non-merohedral twin with a refined twin component ratio of 0.9316 (8:0.0684 (8.

  1. Poly[[aqua(μ2-4,4′-bipyridine-κ2N:N′[μ3-3-bromo-2-(carboxylatomethylbenzoato-κ3O1:O1′:O2]cadmium] monohydrate

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    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.

  2. 4,4′-Bipyridinium bis(perchlorate–4-aminobenzoic acid–4,4′-bipyridine–water (1/4/2/2

    Directory of Open Access Journals (Sweden)

    Qun-Hui Meng

    2009-01-01

    Full Text Available In the structure of the title compound, C10H10N22+·2ClO4−·4C7H7NO2·2C10H8N2·2H2O, the 4,4′-bipyridinium cation has a crystallographically imposed centre of symmetry. The cation is linked by N—H...N hydrogen bonds to adjacent 4,4′-bipyridine molecules, which in turn interact via O—H...N hydrogen bonds with 4-aminobenzoic acid molecules, forming chains running parallel to [30overline{2}]. The chains are further connected into a three-dimensional network by N—H...O and O—H...O hydrogen-bonding interactions involving the perchlorate anion, the water molecules and the 4-aminobenzoic acid molecules. In addition, π–π stacking interactions with centroid–centroid distances ranging from 3.663 (6 to 3.695 (6 Å are present. The O atoms of the perchlorate anion are disordered over two sets of positions, with refined site occupancies of 0.724 (9 and 0.276 (9.

  3. Synthesis of 1,2,4-Triazoles via Oxidative Heterocyclization: Selective C-N Bond Over C-S Bond Formation.

    Science.gov (United States)

    Gogoi, Anupal; Guin, Srimanta; Rajamanickam, Suresh; Rout, Saroj Kumar; Patel, Bhisma K

    2015-09-18

    The higher propensity of C-N over C-S bond forming ability was demonstrated, through formal C-H functionalization during the construction of 4,5-disubstituted 1,2,4-triazole-3-thiones from arylidenearylthiosemicarbazides catalyzed by Cu(II). However, steric factors imparted by the o-disubstituted substrates tend to change the reaction path giving thiodiazole as the major or an exclusive product. Upon prolonging the reaction time, the in situ generated thiones are transformed to 4,5-disubstituted 1,2,4-triazoles via a desulfurization process. Two classes of heterocycles viz. 4,5-disubstituted 1,2,4-triazole-3-thiones and 4,5-disubstituted 1,2,4-triazoles can be synthesized from arylidenearylthiosemicarbazides by simply adjusting the reaction time. Desulfurization of 1,2,4-triazole-3-thiones is assisted by thiophilic Cu to provide 1,2,4-triazoles with concomitant formation of CuS and polynuclear sulfur anions as confirmed from scanning electron microscope and energy dispersive X-ray spectroscopy measurements. A one-pot synthesis of an antimicrobial compound has been successfully achieved following this strategy.

  4. 5′′-(4-Nitrobenzylidene-7′-(4-nitrophenyl-1′′-methyl-1′,3′,5′,6′,7′,7a′-hexahydrodispiro[acenaphthylene-1,5′-pyrrolo[1,2-c][1,3]thiazole-6′,3′′-piperidine]-2,4′′(1H-dione including an unknown solvate

    Directory of Open Access Journals (Sweden)

    P. L. Nilantha Lakshman

    2013-08-01

    Full Text Available The title compound, C35H28N4O6S, crystallizes with two molecules in the asymmetric unit. In both molecules, the piperidine ring adopts a shallow-chair conformation, the thiazole ring adopts a twisted conformation about the Cm—N bond (m = methine and the pyrrole ring adopts an envelope conformation with the C atom shared with the thiazole ring as the flap. In the crystal, inversion dimers linked by pairs of C—H...O interactions generate R22(34 loops for one of the asymmetric molecules. Further C—H...O links also involving the other molecule lead to a three-dimesional network. The contribution of the highly disordered solvent to the scattering was removed with SQUEEZE option of PLATON [Spek (2009. Acta Cryst. D65, 148–155]. The solvent contribution is not included in the reported molecular weight and density.

  5. Crystal structure of 4-(4b,8a-dihydro-9H-pyrido[3,4-b]indol-1-yl-7-methyl-2H-chromen-2-one

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    S. Samundeeswari

    2017-01-01

    Full Text Available The title compound, C21H14N2O2, was prepared by Pictet–Spengler cyclization of tryptamine and 4-formyl coumarin. In the molecule, the dihedral angle between the mean planes of the coumarin and β-carboline ring systems is 63.8 (2°. In the crystal, molecules are linked via N—H...N hydrogen bonds, forming chains along the b-axis direction. Within the chains, there are a number of offset π–π interactions present [shortest intercentroid distance = 3.457 (2 Å].

  6. Bis(N-isopropyl-N-methyl-dithio-carbamato-κS,S')diphenyl-tin(IV).

    Science.gov (United States)

    Muthalib, Amirah Faizah; Baba, Ibrahim; Farina, Yang; Ng, Seik Weng

    2010-03-03

    The dithio-carbamate anions in the title compound, [Sn(C(6)H(5))(2)(C(5)H(10)NS(2))(2)], chelate to the Sn(IV) atom, which is six-coordinated in a skew-trapezoidal-bipyramidal geometry. The mol-ecule lies across a twofold rotation axis.

  7. Bis(N-isopropyl-N-methyl?dithio?carbamato-?2 S,S?)diphenyl?tin(IV)

    OpenAIRE

    Muthalib, Amirah Faizah; Baba, Ibrahim; Farina, Yang; Ng, Seik Weng

    2010-01-01

    The dithio?carbamate anions in the title compound, [Sn(C6H5)2(C5H10NS2)2], chelate to the SnIV atom, which is six-coordinated in a skew-trapezoidal-bipyramidal geometry. The mol?ecule lies across a twofold rotation axis.

  8. Bis(5-hydroxyisophthalato-κO1bis[4-(pyridine-3-carboxamido-κN3pyridinium]copper(II tetrahydrate

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    Robert L. LaDuca

    2013-12-01

    Full Text Available In the title compound, [Cu(C11H10N3O2(C8H4O52]·4H2O, the CuII ion, located on a crystallographic inversion center, is coordinated in a square-planar environment by two trans-O atoms belonging to two monodentate 5-hydroxyisophthalate (hip dianions and two trans nicotinamide pyridyl N-donor atoms from monodentate protonated pendant N-(pyridin-4-ylnicotinamide (4-pnaH ligands. The protonated 4-pyridylamine groups engage in N—H+...O− hydrogen-bond donation to unligated hip O atoms to construct supramolecular chain motifs parallel to [100]. Water molecules of crystallization, situated between the chains, engage in O—H...O hydrogen bonding to form supramolecular layers and the overall three-dimensional network structure.

  9. Ethyl 2-amino-4-(4-bromophenyl-6-methoxy-4H-benzo[h]chromene-3-carboxylate

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    Seik Weng Ng

    2013-03-01

    Full Text Available In the title compound, C23H20BrNO4, the pyran ring has a flattened boat conformation with the O and methine C atoms lying to one side of the plane [0.160 (5 and 0.256 (6 Å, respectively] defined by the remaining atoms. Nevertheless, the 4H-benzo[h]chromene ring system approximates a plane (r.m.s. deviation = 0.116 Å with the bromobenzene ring almost perpendicular [dihedral angle = 83.27 (16°] and the ester group coplanar [C—C—C—O = 3.4 (5°]; the methoxy substituent is also coplanar [C—O—C—C = 174.5 (3°]. In addition to an intramolecular N—H...O(ester carbonyl hydrogen bond, the ester carbonyl O atom also forms an intermolecular N—H...O hydrogen bond with the second amine H atom, generating a zigzag supramolecular chain along the c axis in the crystal packing. The chains are linked into layers in the bc plane by N—H...Br hydrogen bonds, and these layers are consolidated into a three-dimensional architecture by C—H...π interactions.

  10. μ3-Carbonato-κ3 O:O′:O′′-tris­{(η6-ben­zene)[(R)-1-(1-amino­ethyl)naphthyl-κ2 C 2,N]ruthenium(II)} hexa­fluorido­phosphate dichloro­methane solvate

    Science.gov (United States)

    Sortais, Jean-Baptiste; Brelot, Lydia; Pfeffer, Michel; Barloy, Laurent

    2008-01-01

    The title compound, [Ru3(C12H12N)3(CO3)(C6H6)3]PF6·CH2Cl2, was obtained unintentionally as the product of an attempted deprotonation of the monomeric parent ruthenium complex [Ru(C12H12N)(C6H6)(C2H3N)]PF6. The carbonate ligand bridges three half-sandwich cyclo­ruthenated fragments, each of them exhibiting a pseudo-tetra­hedral geometry. The configuration of the Ru atoms is S. The naphthyl groups of the enanti­opure cyclo­ruthenated benzylic amine ligands point in the same direction, adopting a propeller shape. PMID:21201869

  11. Synthesis and Antiplasmodial Activity of 2-(4-Methoxyphenyl-4-Phenyl-1,10-Phenanthroline Derivative Compounds

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    Nazudin

    2012-08-01

    Full Text Available A unique of synthetic methods was employed to prepare 2-(4-methoxyphenyl-4-phenyl-1,10-phenanthroline (5 derivatives from 4-methoxy-benzaldehyde (1, acetophenone (2, and 8-aminoquinoline (4 with aldol condensation and cyclization reactions. The derivatives were tested through antiplasmodial test. The synthesis of derivatives compound 5 was conducted in three steps. The 3-(4-methoxyphenyl-1-phenylpropenone 3 was synthesized through aldol condensation of 1 and 2 which has a yield of 96.42%. The compound 5 was synthesized through cyclization of compound 4 and 3 with 84.55% yield. The derivative of compound 5 was synthesized from compound 5 using DMS and DES reagents which refluxed for 21 and 22 h, to produce (1-N-methyl-9-(4-methoxyphenyl-7-phenyl-1,10-phenanthrolinium sulfate (6 and (1-N-ethyl-9-(4-methoxyphenyl-7-phenyl-1,10-phenanthrolinium sulfate (7 with 91.42 and 86.36% yields, respectively. Results of in vitro testing of antiplasmodial activity of compound 5 derivatives (i.e., compound 6 and 7 against chloroquine-resistant P. falciparum FCR3 strain showed that compound 7 had higher antimalarial activity than compounds 5 and 6. Whereas, results of in vitro testing against chloroquine-sensitive P. falciparum D10 strain showed that compound 6 has higher antimalarial activity than compounds 5 and 7.

  12. Enhanced visible-light photocatalytic decomposition of 2,4-dichlorophenoxyacetic acid over ZnIn_2S_4/g-C_3N_4 photocatalyst

    International Nuclear Information System (INIS)

    Qiu, Pengxiang; Yao, Jinhua; Chen, Huan; Jiang, Fang; Xie, Xianchuan

    2016-01-01

    Highlights: • A novel flower-on-sheet ZnIn_2S_4/g-C_3N_4 nanocomposite was synthesized. • ZnIn_2S_4/g-C_3N_4 showed high visible light catalytic activity for 2,4-D degradation. • The photocatalytic degradation pathway of 2,4-D was investigated. - Abstract: ZnIn_2S_4/g-C_3N_4 heterojunction photocatalyst was successfully synthesized via a simple hydrothermal method and applied to visible-light photocatalytic decomposition of 2,4-dichlorophenoxyacetic acid (2,4-D) from aqueous phase. The flower-like ZnIn_2S_4 particles were dispersed on the surface of g-C_3N_4 nanosheets in the ZnIn_2S_4/g-C_3N_4 composite. The composite showed higher separation rate of electron-hole pairs as compared to ZnIn_2S_4 and g-C_3N_4. Consequently, the ZnIn_2S_4/g-C_3N_4 composite exhibited enhanced visible light photocatalytic decomposition efficiency of 2,4-D, within 20% ZnIn_2S_4/g-C_3N_4 composite owning the highest photocatalytic efficiency and initial rate. The initial rates of 2,4-D degradation on g-C_3N_4, ZnIn_2S_4, and 20% ZnIn_2S_4/g-C_3N_4 were 1.23, 0.57 and 3.69 mmol/(g_c_a_t h), respectively. The h"+ and O_2"·"− were found to be the dominant active species for 2,4-D decomposition. The photocatalytic degradation pathways of 2,4-D by ZnIn_2S_4/g-C_3N_4 under visible light irradiation were explored. The ZnIn_2S_4/g-C_3N_4 composite displayed high photostability in recycling tests, reflecting its promising potential as an effective visible light photocatalyst for 2,4-D treatment.

  13. Poly[bis(μ-hemihydrogen 2-phenylquinoline-4-carboxylato-κ2N,Osilver(I

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    Bin Li

    2009-02-01

    Full Text Available In the title compound, [Ag(C16H10.5NO22], the AgI cation (site symmetry 2 is coordinated by two N atoms in a near-linear AgN2 arrangement. Two carboxylate O atoms from two additional 2-phenylquinoline-4-carboxylate ligands form long Ag—O bonds [2.6585 (17 Å], resulting in a distorted square-planar arrangement. The bridging ligands result in infinite corrugated sheets propagating in (010. An O—H...O hydrogen bond, disordered about a twofold axis, completes the structure.

  14. Radiosynthesis of 7-chloro-N, N-dimethyl-5-[11C] methyl-4-oxo-3-phenyl-3, 5-dihydro-4H pyridazino [4, 5-b]indole-1-acetamide, [11C]SSR180575, a novel radioligand for imaging the TSPO (peripheral benzodiazepine receptor) with PET

    International Nuclear Information System (INIS)

    Thominiaux, C.; Damont, A.L.; Kuhnast, B.; Demphel, St.; Le Helleix, St.; Chauveau, F.; Boutin, H.; Van Camp, N.; Boisgard, R.; Tavitian, B.; Dolle, F.; Boisnard, S.; Rivron, L.; Roy, S.; Allen, J.; Chauveau, F.; Boutin, H.; Van Camp, N.; Boisgard, R.; Tavitian, B.; Rooney, T.; Benavides, J.; Hantraye, Ph.

    2010-01-01

    SSR180575 (7-chloro-N, N, 5-trimethyl-4-oxo-3-phenyl-3, 5-dihydro-4H-pyridazino [4, 5-b]indole-1-acetamide) is the lead compound of an original pyridazino-indole series of potent and highly selective TSPO (peripheral benzodiazepine receptor) ligands. Isotopic labeling of SSR180575 with the short-lived positron-emitter carbon-11 (T1/2: 20.38 min) at its 5-methyl-pyridazino[4, 5-b]indole moiety as well as at its N, N-dimethylacetamide function by methylation of the corresponding nor-analogues was investigated. Best results in terms of radiochemical yields and purities were obtained for the preparation of [indole-N-methyl- 11 C]SSR180575, where routine production batches of 4.5-5.0 GBq of radiochemically pure (499%) i.v. injectable solutions (specific radioactivities: 50-90 GBq/μmol) could be prepared within a total synthesis time of 25 min (HPLC purification included) starting from a 55 GBq [ 11 C]CO 2 cyclotron production batch (non decay-corrected overall radiochemical yields: 8-9%). The process comprises (1) trapping at -10 C of [ 11 C]methyl triflate in DMF (300 μl) containing 0.2-0.3 mg of the indole precursor for labeling and 4 mg of K 2 CO 3 (excess); (2) heating at 120 C for 3 min; (3) dilution of the residue with 0.5 ml of the HPLC mobile phase and (4) purification using semi-preparative reversed phase HPLC (Zorbax R SB-C-18). In vivo pharmacological properties of [indole-N-methyl- 11 C]SSR180575 as a candidate for imaging neuro-inflammation with positron emission tomography are currently evaluated. (authors)

  15. SYNTHESIS AND ANTITUMOR ACTIVITY OF COPPER, NICKEL AND COBALT COORDINATION COMPOUNDS WITH 1-(2-HYDROXYPHENYL)ETHANONE N(4)-ALLYL-3-THIOSEMICARBAZONE

    OpenAIRE

    Vasilii GRAUR; Serghei SAVCIN; Victor TSAPKOV; Aurelian GULEA

    2015-01-01

    The paper presents the synthesis of the ligand 1-(2-hydroxyphenyl)ethanone N(4)-allyl-3-thiosemicarbazone (H2L) and six coordination compounds of copper, nickel and cobalt with this ligand. The structure of thiosemicarbazone H2L was studied using 1H and 13С NMR spectroscopy. The synthesized coordination compounds were studied using elemental analysis, gravimetric analysis of water content, molar conductivity, and magnetochemistry. For H2L the antitumor activity towards human leukemia HL-60 ce...

  16. Bis(O-ethyl dithio-carbonato-κS,S')bis-(pyridine-3-carbonitrile-κN)nickel(II).

    Science.gov (United States)

    Kapoor, Sanjay; Kour, Ramandeep; Sachar, Renu; Kant, Rajni; Gupta, Vivek K; Kapoor, Kamini

    2012-01-01

    The Ni(2+) ion in the title complex, [Ni(C(3)H(5)OS(2))(2)(C(6)H(4)N(2))(2)], is in a strongly distorted octa-hedral coordination environment formed by an N(2)S(4) donor set, with the Ni(2+) ion located on a centre of inversion. In the crystal, weak C-H⋯S and C-H⋯N inter-actions are observed.

  17. Supra-molecular hydrogen-bonding patterns in the N(9)-H protonated and N(7)-H tautomeric form of an N(6) -benzoyl-adenine salt: N (6)-benzoyl-adeninium nitrate.

    Science.gov (United States)

    Karthikeyan, Ammasai; Jeeva Jasmine, Nithianantham; Thomas Muthiah, Packianathan; Perdih, Franc

    2016-02-01

    In the title molecular salt, C12H10N5O(+)·NO3 (-), the adenine unit has an N (9)-protonated N(7)-H tautomeric form with non-protonated N(1) and N(3) atoms. The dihedral angle between the adenine ring system and the phenyl ring is 51.10 (10)°. The typical intra-molecular N(7)-H⋯O hydrogen bond with an S(7) graph-set motif is also present. The benzoyl-adeninium cations also form base pairs through N-H⋯O and C-H⋯N hydrogen bonds involving the Watson-Crick face of the adenine ring and the C and O atoms of the benzoyl ring of an adjacent cation, forming a supra-molecular ribbon with R 2 (2)(9) rings. Benzoyl-adeninum cations are also bridged by one of the oxygen atoms of the nitrate anion, which acts as a double acceptor, forming a pair of N-H⋯O hydrogen bonds to generate a second ribbon motif. These ribbons together with π-π stacking inter-actions between the phenyl ring and the five- and six-membered adenine rings of adjacent mol-ecules generate a three-dimensional supra-molecular architecture.

  18. 2-(4-Hydroxyphenylsulfonylphenol

    Directory of Open Access Journals (Sweden)

    Jin Mizuguchi

    2009-02-01

    Full Text Available The title compound, C12H10O4S, is a phenolic color developer used for leuco colorants. The two benzene rings with substituent hydroxy groups are nearly perpendicular to each other [dihedral angle = 91.5 (1°]. There are intermolecular O—H...O hydrogen bonds between an OH group of one molecule and a sulfonyl O atom of a neighboring molecule. One molecule is hydrogen bonded to four symmetry-related molecules, forming a two-dimensional hydrogen-bond network.

  19. Atmospheric histories and growth trends of C4F10, C5F12, C6F14, C7F16 and C8F18

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    R. F. Weiss

    2012-05-01

    Full Text Available Atmospheric observations and trends are presented for the high molecular weight perfluorocarbons (PFCs: decafluorobutane (C4F10, dodecafluoropentane (C5F12, tetradecafluorohexane (C6F14, hexadecafluoroheptane (C7F16 and octadecafluorooctane (C8F18. Their atmospheric histories are based on measurements of 36 Northern Hemisphere and 46 Southern Hemisphere archived air samples collected between 1973 to 2011 using the Advanced Global Atmospheric Gases Experiment (AGAGE "Medusa" preconcentration gas chromatography-mass spectrometry systems. A new calibration scale was prepared for each PFC, with estimated accuracies of 6.8% for C4F10, 7.8% for C5F12, 4.0% for C6F14, 6.6% for C7F16 and 7.9% for C8F18. Based on our observations the 2011 globally averaged dry air mole fractions of these heavy PFCs are: 0.17 parts-per-trillion (ppt, i.e., parts per 1012 for C4F10, 0.12 ppt for C5F12, 0.27 ppt for C6F14, 0.12 ppt for C7F16 and 0.09 ppt for C8F18. These atmospheric mole fractions combine to contribute to a global average radiative forcing of 0.35 mW m−2, which is 6% of the total anthropogenic PFC radiative forcing (Montzka and Reimann, 2011; Oram et al., 2012. The growth rates of the heavy perfluorocarbons were largest in the late 1990s peaking at 6.2 parts per quadrillion (ppq, i.e., parts per 1015 per year (yr for C4F10, at 5.0 ppq yr−1 for C5F12 and 16.6 ppq yr−1 for C6F14 and in the early 1990s for C7F16 at 4.7 ppq yr−1 and in the mid 1990s for C8F18 at 4.8 ppq yr−1. The 2011 globally averaged mean atmospheric growth rates of these PFCs are subsequently lower at 2.2 ppq yr−1 for C4F10, 1.4 ppq yr−1 for C5F12, 5.0 ppq yr−1 for C6F14, 3.4 ppq yr−1 for C7F16 and 0.9 ppq yr−1 for C8F18. The more recent slowdown in the growth rates suggests that emissions are declining as compared to the 1980s and 1990s.

  20. 5,7,12,14-Tetrahydro-5,14:7,12-bis([1,2]benzenopentacene-6,13-diol dimethylformamide disolvate

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    Mohammad Nozari

    2016-07-01

    Full Text Available The crystal lattice of the title compound, C34H22O2·2C3H7NO, at 173 K has monoclinic (P21/n symmetry. Molecules are located on crystallographic centers of symmetry and have approximate non-crystallographic mmm symmetry, indicating that in solution the chemical and spectroscopic behavior would be that of a D2h molecule. The compound has applications in gas-separation membranes fabricated from polymers of intrinsic microporosity (PIM. The compound is the product of reduction of the corresponding quinone by Na2S2O4 in DMF/NaHCO3.

  1. Ethyl 2-[(2-hydroxybenzylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

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    Naki Çolak

    2013-07-01

    Full Text Available The title compound, C18H20N2O3S, exists as the phenol–imine form in the crystal and there are bifurcated intramolecular O—H...(N/O hydrogen bonds present. The conformation about the C=N bond is anti (1E; the C=N imine bond length is 1.287 (4 Å and the C=N—C angle is 122.5 (3°. In the tetrahydrothienopyridine moiety, the six-membered ring has a flattened-boat conformation. In the crystal, molecules are stacked nearly parallel to (110 and a weak C—H...π interaction is observed. The carbonyl O atom is disordered over two positions and was refined with a fixed occupancy ratio of 0.7:0.3.

  2. Hexaaquamagnesium(II bis(d-camphor-10-sulfonate

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    Dejan Jeremić

    2008-07-01

    Full Text Available The structure of the title complex, [Mg(H2O6](C10H15O4S2, consists of regular octahedral [Mg(H2O6]2+ cations and d-camphor-10-sulfonate anions. A three-dimensional supramolecular architecture is formed via hydrogen-bond interactions [O—H...O = 2.723 (2–2.833 (2 Å] to give alternating layers of [Mg(H2O6]2+ cations and d-camphor-10-sulfonate anions. The title compound is isomorphous with the zinc, copper, cadmium and nickel analogues.

  3. Solvent-Mediated Synthesis of M(II-Coordination Polymer Part 1: Crystal Structure of Poly(1,2-di(4-pyridylethylene-k2N,N'-bis(1,4-benzenediacetato-k4O,O′,O′′,O′′'zinc(II], C22H18ZnN2O4

    Directory of Open Access Journals (Sweden)

    Stephen Adie Adalikwu

    2017-08-01

    Full Text Available An interaction of water-methanol solution of sodium1,4-benzenediacetate (bda and 4,4′-bipyridylethelene (bpee with aqueous solution of Zn(NO32·6H2O at room temperature yielded colourless crystals of 1 after three weeks in a sealed glass tube. The compound with composition C22H18ZnN2O4 crystallizes in monoclinic space group P21/c, with the following cell dimensions: a = 10.4566(2, b = 13.3085(2, c = 13.7189(2 Å, β = 101.491(1°. In the structure of 1, two Zn(II neighbours are connected by two bda ligands adopting chelating and bidentate-bridging coordination modes to form a dimeric unit (Zn2O8N4 with the Zn–Zn distance of 4.0432(6 Å. The carboxyl-bridged dimeric units are extended along the [001] direction by bpee co-ligands and further linked by bda ligand to form a three-dimensional network structure. The IR shows the characteristic bands of the carboxylates at 1611/1507 cm−1 and 1424/1373 cm−1, respectively, for asymmetric and symmetric stretching −CO2− vibrations. The separation ∆[νasym(CO2− − νsym(CO2−] values of 187 and 134 cm−1 are indicative of chelating and bidentate bridging coordination modes of the carboxylate to the metal centre.

  4. 3-(4-Fluorobenzoyl-4-(4-fluorophenyl-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile

    Directory of Open Access Journals (Sweden)

    B. Narayana

    2014-06-01

    Full Text Available In the title compound, C33H24F2N2O2, the cyclohexane ring adopts a slightly distorted chair conformation. The dihedral angle between the planes of the phenyl rings is 71.80 (9°, while the planes of the fluorophenyl and fluorobenzoyl rings are inclined to one another by 31.04 (10°. The dihedral angles between the planes of the phenyl ring adjacent to the 4-hydroxy group and those of the the fluorophenyl and fluorobenzoyl rings are 51.64 (10 and 34.31 (10°, respectively, while the corresponding angles for the phenyl ring adjacent to the 3-(4-fluorobenzoyl group are 57.51 (9 and 85.02 (10°, respectively. An intramolecular O—H...O hydrogen bond generates an S(6 ring motif. In the crystal, molecules are linked via pairs of O—H...N hydrogen bonds, forming inversion dimers. The dimers are linked via C—H...N and C—H...O hydrogen bonds, forming chains along the c-axis direction. C—H...F hydrogen bonds link the chains into sheets lying parallel to the bc plane.

  5. Supramolecular architecture in a co-crystal of the N(7—H tautomeric form of N6-benzoyladenine with adipic acid (1/0.5

    Directory of Open Access Journals (Sweden)

    Robert Swinton Darious

    2016-06-01

    Full Text Available The asymmetric unit of the title co-crystal, C12H9N5O·0.5C6H10O4, consists of one molecule of N6-benzoyladenine (BA and one half-molecule of adipic acid (AA, the other half being generated by inversion symmetry. The dihedral angle between the adenine and phenyl ring planes is 26.71 (7°. The N6-benzoyladenine molecule crystallizes in the N(7—H tautomeric form with three non-protonated N atoms. This tautomeric form is stabilized by intramolecular N—H...O hydrogen bonding between the carbonyl (C=O group and the N(7—H hydrogen atom on the Hoogsteen face of the purine ring, forming an S(7 ring motif. The two carboxyl groups of adipic acid interact with the Watson–Crick face of the BA molecules through O—H...N and N—H...O hydrogen bonds, generating an R22(8 ring motif. The latter units are linked by N—H...N hydrogen bonds, forming layers parallel to (10-5. A weak C—H...O hydrogen bond is also present, linking adipic acid molecules in neighbouring layers, enclosing R22(10 ring motifs and forming a three-dimensional structure. C=O...π and C—H...π interactions are also present in the structure.

  6. Tris[2,2,6,6-tetramethyl-8-(trimethylsilylbenzo[1,2-d;4,5-d′]bis(1,3-dithiol-4-yl]methanol diethyl ether monosolvate

    Directory of Open Access Journals (Sweden)

    Nico Fleck

    2018-04-01

    Full Text Available The title compound, a triarylmethanol, C46H64OS12Si3 1, was synthesized via lithiation of tris-2,2,6,6-tetramethylbenzo[1,2-d;4,5-d′]bis[1,3]dithiol-4-yl-methanol, 2, and electrophilic quenching with trimethylsilyl chloride. The current crystal structure reveals information about the reactivity of this compound and compares well with the structure reported for the unsubstituted parent compound 2 [Driesschaert et al. (2012. Eur. J. Org. Chem. 33, 6517–6525]. The title compound 1 forms molecular propellers and crystallizes in P\\overline{1}, featuring an unusually long Si—Car bond of 1.910 (3 Å. Moreover, the geometry at the central quaternary carbon is rather trigonal-pyramidal than tetrahedral due to vast intramolecular stress. One trimethylsilyl group is disordered over two positions in a 0.504 (4:0.496 (4 ratio and one S atom is disordered over two positions in a 0.509 (7:0.491 (7 ratio. The contribution of disordered diethyl ether solvent molecule(s was removed using the PLATON SQUEEZE (Spek, 2015 solvent masking procedure. These solvent molecules are not considered in the given chemical formula and other crystal data.

  7. Diethyl 2,2′-({[1,4-phenylenebis(azanediyl]bis(methylene}bis(1H-pyrrole-2,1-diyldiacetate

    Directory of Open Access Journals (Sweden)

    Jasim Alshawi

    2016-01-01

    Full Text Available The complete molecule of the title compound, C24H30N4O4, is generated by crystallographic inversion symmetry. The molecule is S-shaped and the pyrrole groups have an anti or trans confirmation with respect to the central benzene ring, to which they are inclined by 76.38 (9°. In the crystal, molecules are linked via C—H...O hydrogen bonds, forming layers parallel to the ac plane. Within the layers there are C—H...π interactions present. There are, however, no significant interactions between the layers.

  8. 2-(4-Fluoroanilino-3-(2-hydroxyethylquinazolin-4(3H-one

    Directory of Open Access Journals (Sweden)

    2009-03-01

    Full Text Available The molecular and crystal structures of the title compound, C16H14FN3O2, are stabilized by intramolecular N—H...O and intermolecular O—H...O hydrogen bonds. The existence of non-classical intramolecular C—H...N hydrogen bonds provides a dihedral angle between the fluoro-substituted benzene and pyrimidinone rings of 7.9 (1°.

  9. Et2NH2C6H3(CO23SnBr2.4H2O: SYNTHESIS AND INFRARED STUDY

    Directory of Open Access Journals (Sweden)

    DAOUDA NDOYE

    2014-01-01

    Full Text Available The title compound has been obtained on allowing [C6H3(CO23(Et2NH23] to react with SnBr4. The molecular structure of Et2NH2C6H3(CO23SnBr2.4H2O has been determined on the basis of the infrared data. The suggested structure is a dimer in which each tin atom is hexacoordinated by two chelating C6H3(CO233- anions and two Br atoms. Cy2NH2+cations are involved through hydrogen bonds with non-coordinating CO2 groups. The suggested structure is a cage.

  10. Multiple C-H Bond Activations and Ring-Opening C-S Bond Cleavage of Thiophene by Dirhenium Carbonyl Complexes.

    Science.gov (United States)

    Adams, Richard D; Dhull, Poonam; Tedder, Jonathan D

    2018-06-14

    The reaction of Re 2 (CO) 8 (μ-C 6 H 5 )(μ-H) (1) with thiophene in CH 2 Cl 2 at 40 °C yielded the new compound Re 2 (CO) 8 (μ-η 2 -SC 4 H 3 )(μ-H) (2), which contains a bridging σ-π-coordinated thienyl ligand formed by the activation of the C-H bond at the 2 position of the thiophene. Compound 2 exhibits dynamical activity on the NMR time scale involving rearrangements of the bridging thienyl ligand. The reaction of compound 2 with a second 1 equiv of 1 at 45 °C yielded the doubly metalated product [Re 2 (CO) 8 (μ-H)] 2 (μ-η 2 -2,3-μ-η 2 -4,5-C 4 H 2 S) (3), formed by the activation of the C-H bond at the 5 position of the thienyl ligand in 2. Heating 3 in a hexane solvent to reflux transformed it into the ring-opened compound Re(CO) 4 [μ-η 5 -η 2 -SCC(H)C(H)C(H)][Re(CO) 3 ][Re 2 (CO) 8 (μ-H)] (4) by the loss of one CO ligand. Compound 4 contains a doubly metalated 1-thiapentadienyl ligand formed by the cleavage of one of the C-S bonds. When heated to reflux (125 °C) in an octane solvent in the presence of H 2 O, the new compound Re(CO) 4 [η 5 -μ-η 2 -SC(H)C(H)C(H)C(H)]Re(CO) 3 (5) was obtained by cleavage of the Re 2 (CO) 8 (μ-H) group from 4 with formation of the known coproduct [Re(CO) 3 (μ 3 -OH)] 4 . All new products were characterized by single-crystal X-ray diffraction analyses.

  11. Integral measurement of the {sup 12}C(n, p){sup 12}B reaction up to 10 GeV

    Energy Technology Data Exchange (ETDEWEB)

    Zugec, P.; Bosnar, D. [University of Zagreb, Department of Physics, Faculty of Science, Zagreb (Croatia); Colonna, N.; Barbagallo, M.; Mastromarco, M.; Tagliente, G.; Variale, V. [Istituto Nazionale di Fisica Nucleare, Bari (Italy); Ventura, A. [Istituto Nazionale di Fisica Nucleare, Bologna (Italy); Mengoni, A. [ENEA, Bologna (Italy); Altstadt, S.; Langer, C.; Lederer, C.; Reifarth, R.; Schmidt, S.; Weigand, M. [Johann-Wolfgang-Goethe Universitaet, Frankfurt (Germany); Andrzejewski, J.; Marganiec, J.; Perkowski, J. [Uniwersytet Lodzki, Lodz (Poland); Audouin, L.; Leong, L.S.; Tassan-Got, L. [Centre National de la Recherche Scientifique/IN2P3 - IPN, Orsay (France); Becares, V.; Cano-Ott, D.; Garcia, A.R.; Gonzalez-Romero, E.; Martinez, T.; Mendoza, E. [Centro de Investigaciones Energeticas Medioambientales y Tecnologicas (CIEMAT), Madrid (Spain); Becvar, F.; Krticka, M.; Kroll, J.; Valenta, S. [Charles University, Prague (Czech Republic); Belloni, F.; Mondalaers, W.; Plompen, A.; Schillebeeckx, P. [European Commission JRC, Institute for Reference Materials and Measurements, Geel (Belgium); Berthoumieux, E.; Fraval, K.; Gunsing, F. [CEA/Saclay - IRFU, Gif-sur-Yvette (France); Billowes, J.; Ware, T.; Wright, T. [University of Manchester, Manchester (United Kingdom); Boccone, V.; Brugger, M.; Calviani, M.; Cerutti, F.; Chiaveri, E.; Chin, M.; Ferrari, A.; Guerrero, C.; Losito, R.; Roman, F.; Rubbia, C.; Tsinganis, A.; Versaci, R.; Vlachoudis, V.; Weiss, C. [CERN, Geneva (Switzerland); Calvino, F.; Cortes, G.; Gomez-Hornillos, M.B.; Riego, A. [Universitat Politecnica de Catalunya, Barcelona (Spain); Carrapico, C.; Goncalves, I.F.; Sarmento, R.; Vaz, P. [Universidade de Lisboa, C2TN-Instituto Superior Tecnico, Lisboa (Portugal); Cortes-Giraldo, M.A.; Praena, J.; Quesada, J. [Universidad de Sevilla, Sevilla (Spain); Cosentino, L.; Finocchiaro, P. [INFN - Laboratori Nazionali del Sud, Catania (Italy); Diakaki, M.; Karadimos, D.; Kokkoris, M.; Vlastou, R. [National Technical University of Athens (NTUA), Athens (Greece); Domingo-Pardo, C.; Giubrone, G.; Tain, J.L. [CSIC-Universidad de Valencia, Instituto de Fisica Corpuscular, Valencia (Spain); Dressler, R.; Heinitz, S.; Kivel, N.; Schumann, D. [Paul Scherrer Institut, Villigen (Switzerland); Duran, I.; Tarrio, D. [Universidade de Santiago de Compostela, Santiago de Compostela (Spain); Eleftheriadis, C.; Manousos, A. [Aristotle University of Thessaloniki, Thessaloniki (Greece); Ganesan, S.; Gurusamy, P.; Saxena, A. [Bhabha Atomic Research Centre (BARC), Mumbai (India); Griesmayer, E.; Jericha, E.; Leeb, H. [Atominstitut der Oesterreichischen Universitaeten, Technische Universitaet Wien, Wien (Austria); Jenkins, D.G.; Vermeulen, M.J. [University of York, York, Heslington (United Kingdom); Kaeppeler, F. [Karlsruhe Institute of Technology (KIT), Institut fuer Kernphysik, Karlsruhe (Germany); Lo Meo, S. [Istituto Nazionale di Fisica Nucleare, Bologna (Italy); ENEA, Bologna (Italy); Massimi, C.; Mingrone, F.; Vannini, G. [Dipartimento di Fisica, Universita di Bologna (IT); INFN, Bologna (IT); Mastinu, P. [Laboratori Nazionali di Legnaro, Istituto Nazionale di Fisica Nucleare, Legnaro (IT); Milazzo, P.M. [Istituto Nazionale di Fisica Nucleare, Trieste (IT); Mirea, M. [Horia Hulubei National Institute of Physics and Nuclear Engineering - IFIN HH, Magurele (RO); Musumarra, A. [Universita di Catania, Dipartimento di Fisica e Astronomia DFA, Catania (IT); INFN-Laboratori Nazionali del Sud, Catania (IT); Paradela, C. [European Commission JRC, Institute for Reference Materials and Measurements, Geel (BE); Universidade de Santiago de Compostela, Santiago de Compostela (ES); Pavlik, A. [Faculty of Physics, University of Vienna, Wien (AT); Rauscher, T. [University of Hertfordshire, Centre for Astrophysics Research, School of Physics, Astronomy and Mathematics, Hatfield (GB); University of Basel, Department of Physics, Basel (CH); Wallner, A. [Faculty of Physics, University of Vienna, Wien (AT); Australian National University, Research School of Physics and Engineering, Canberra (AU)

    2016-04-15

    The integral measurement of the {sup 12}C(n, p){sup 12}B reaction was performed at the neutron time-of-flight facility nTOF at CERN. The total number of {sup 12}B nuclei produced per neutron pulse of the nTOF beam was determined using the activation technique in combination with a time-of-flight technique. The cross section is integrated over the nTOF neutron energy spectrum from reaction threshold at 13.6 MeV to 10 GeV. Having been measured up to 1GeV on basis of the {sup 235}U(n, f) reaction, the neutron energy spectrum above 200 MeV has been re-evaluated due to the recent extension of the cross section reference for this particular reaction, which is otherwise considered a standard up to 200 MeV. The results from the dedicated GEANT4 simulations have been used to evaluate the neutron flux from 1 GeV up to 10 GeV. The experimental results related to the {sup 12}C(n, p){sup 12}B reaction are compared with the evaluated cross sections from major libraries and with the predictions of different GEANT4 models, which mostly underestimate the {sup 12}B production. On the contrary, a good reproduction of the integral cross section derived from measurements is obtained with TALYS-1.6 calculations, with optimized parameters. (orig.)

  12. X-ray diffraction, vibrational and photoluminescence studies of the self-organized quantum well crystal H3N(CH2)6NH3PbBr4

    International Nuclear Information System (INIS)

    Dammak, T.; Fourati, N.; Boughzala, H.; Mlayah, A.; Abid, Y.

    2007-01-01

    We have prepared new semiconductor H 3 N(CH 2 ) 6 NH 3 PbBr 4 crystals which are self-assembled organic-inorganic hybrid materials. The grown crystals have been studied by X-ray diffraction, infrared absorption and Raman spectroscopy scattering. We found that the title compound, abbreviated 2C 6 PbBr 4 , crystallizes in a two-dimensional (2D) structure with a P2 1 /a space group. In the inorganic semiconductor sub-lattice, the corner sharing PbBr 6 octahedra form infinite 2D chains. The organic C 6 H 18 N 2 + ions form the insulator barriers between the inorganic semiconductor layers. Such a packing leads to a self-assembled multiple quantum well structure. Raman and infrared spectra of the title compound were recorded in the 50-500 and 400-4000 cm -1 frequency regions, respectively. The assignment of the observed Raman lines was performed by comparison with the homologous compounds. Transmission measurements on thin films of 2C 6 PbBr 4 , obtained by the spin coating method, revealed a strong absorption peak at 380 nm. Luminescence measurements showed an emission line at 402 nm associated with radiative recombinations of excitons confined within the PbBr 6 layers. The electron-hole binding energy is estimated at 180 meV

  13. Assembly of a new inorganic-organic frameworks based on [Sb4Mo12(OH)6O48]10- polyanion

    Science.gov (United States)

    Thabet, Safa; Ayed, Meriem; Ayed, Brahim; Haddad, Amor

    2014-10-01

    A new organic-inorganic hybrid material, (C4N2H7)8[K(H2O)]2[Sb4Mo12(OH)6O48]ṡ16H2O (1) has been isolated by the conventional solution method and characterized by elemental analysis, single-crystal X-ray diffraction, infrared spectroscopy, UV-visible spectroscopies, cyclic voltammetry and TG-DTA analysis. The compound crystallizes in the triclinic space group P - 1 with a = 13.407(6) Å, b = 13.906(2) Å, c = 14.657(7) Å, α = 77.216(9)°, β = 71.284(6)°, γ = 71.312(3)° and Z = 1. The crystal structure exhibits an infinite 1D inorganic structure built from [Sb4Mo12(OH)6O48]10- clusters and potassium cations; adjacent chains are further joined up hydrogen bonding interactions between protonated 2-methylimidazolim cations, water molecules and polyoxoanions to form a 3D supramolecular architecture.

  14. (1S,3R,8S,9R,10S-2,2-Dichloro-3,7,7,10-tetramethyl-9,10-epoxytricyclo[6.4.0.01,3]dodecane

    Directory of Open Access Journals (Sweden)

    Moha Berraho

    2010-12-01

    Full Text Available The title compound, C16H24Cl2O, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene, which was isolated from the essential oil of the Atlas cedar (cedrus atlantica. The molecule forms an extended sheet of two fused rings which exhibit different conformations. The six-membered ring has a half-chair conformation, while the seven-membered ring displays a chair conformation; the dihedral angle between the two rings is 38.2 (1°.

  15. High efficiency 4H-SiC betavoltaic power sources using tritium radioisotopes

    Energy Technology Data Exchange (ETDEWEB)

    Thomas, Christopher; Portnoff, Samuel [Widetronix Corp., Ithaca, New York 14850 (United States); Spencer, M. G. [Department of Electrical and Computer Engineering, Cornell University, Ithaca, New York 14850 (United States)

    2016-01-04

    Realization of an 18.6% efficient 4H-silicon carbide (4H-SiC) large area betavoltaic power source using the radioisotope tritium is reported. A 200 nm 4H-SiC P{sup +}N junction is used to collect high-energy electrons. The electron source is a titanium tritide (TiH{sup 3}{sub x}) foil, or an integrated titanium tritide region formed by the diffusion of tritium into titanium. The specific activity of the source is directly measured. Dark current measured under short circuit conditions was less than 6.1 pA/cm{sup 2}. Samples measured with an external tritium foil produced an open circuit voltage of 2.09 V, short circuit current of 75.47 nA/cm{sup 2}, fill factor of 0.86, and power efficiency of 18.6%. Samples measured with an integrated source produced power efficiencies of 12%. Simulations were done to determine the beta spectrum (modified by self absorption) exiting the source and the electron hole pair generation function in the 4H-SiC. The electron-hole pair generation function in 4H-SiC was modeled as a Gaussian distribution, and a closed form solution of the continuity equation was used to analyze the cell performance. The effective surface recombination velocity in our samples was found to be 10{sup 5}–10{sup 6 }cm/s. Our analysis demonstrated that the surface recombination dominates the performance of a tritium betavoltaic device but that using a thin P{sup +}N junction structure can mitigate some of the negative effects.

  16. [3-(5-Nitro-2-furyl-1-phenyl-1H-pyrazol-4-yl](phenylmethanone

    Directory of Open Access Journals (Sweden)

    Jia Hao Goh

    2010-05-01

    Full Text Available In the title pyrazole compound, C20H13N3O4, an intramolecular C—H...O hydrogen bond generates a seven-membered ring, producing an S(7 ring motif. The essentially planar furan and pyrazole rings [maximum deviations of 0.002 (1 and 0.007 (1 Å, respectively] are coplanar with each other, forming a dihedral angle of 3.06 (10°. The pyrazole ring forms dihedral angles of 8.51 (9 and 56.81 (9° with the two benzene rings. The nitro group is coplanar with the attached furan ring, as indicated by the dihedral angle of 2.5 (3°. In the crystal packing, intermolecular C—H...O hydrogen bonds link adjacent molecules into two-molecule-wide chains along the a axis. The crystal packing is further stabilized by weak intermolecular C—H...π and π–π interactions [centroid–centroid distance = 3.4441 (10 Å].

  17. Poly[bis[μ-4-(4-carboxyphenoxybenzoato](μ-4,4′-oxydibenzoatobis[μ-3-(pyridin-4-yl-5-(pyridin-3-yl-1H-1,2,4-triazole]dicadmium(II

    Directory of Open Access Journals (Sweden)

    Xiao-Jin Qi

    2016-07-01

    Full Text Available Three kinds of bridging ligands, 4,4′-oxydibenzoate, 4-(4-carboxyphenoxybenzoate and 3-(pyridin-4-yl-5-(pyridin-3-yl-1H-1,2,4-triazole, link the CdII cations to form the title polymeric complex, [Cd2(C14H8O5(C14H9O52(C12H9N52]n, in which each CdII cation is in a distorted N2O5 pentagonal–bipyramidal coordination geometry. The 4,4′-oxydibenzoate dianion exhibits point group symmetry 2, with the central O atom located on a twofold rotation axis. Classical N—H...O, O—H...N hydrogen bonds and weak C—H...O hydrogen bonds link the complex molecules into a three-dimensional supramolecular architecture. A solvent-accessible void of 53 (2 Å3 is observed, but no solvent molecule could reasonably located there.

  18. Synthesis, vibrational and optical properties of a new three-layered organic-inorganic perovskite (C4H9NH3)4Pb3I4Br6

    International Nuclear Information System (INIS)

    Dammak, T.; Elleuch, S.; Bougzhala, H.; Mlayah, A.; Chtourou, R.; Abid, Y.

    2009-01-01

    An organic-inorganic hybrid perovskite (C 4 H 9 NH 3 ) 4 Pb 3 I 4 Br 6 was synthesized and studied by X-ray diffraction, Raman and infrared spectroscopies, optical transmission and photoluminescence. The title compound, abbreviated (C 4 ) 4 Pb 3 I 4 Br 6 , crystallises in a periodic two-dimensional multilayer structure with P2 1 /a space group. The structure is built up from alternating inorganic and organic layers. Each inorganic layer consists of three sheets of PbX 6 (X=I, Br) octahedra. Raman and infrared spectra of the title compound were recorded in the 100-3500 and 400-4000 cm -1 frequency ranges, respectively. An assignment of the observed vibration modes is reported. Optical transmission measurements, performed on thin films of (C 4 ) 4 Pb 3 I 4 Br 6 , revealed two absorption bands at 474 and 508 nm. Photoluminescence measurements have shown a green emission peak at 519 nm.

  19. Crystal structures of 2-[(4,6-diaminopyrimidin-2-ylsulfanyl]-N-(naphthalen-1-ylacetamide and 2-[(4,6-diaminopyrimidin-2-ylsulfanyl]-N-(4-fluorophenylacetamide

    Directory of Open Access Journals (Sweden)

    S. Subasri

    2017-02-01

    Full Text Available The title compounds, C16H15N5OS, (I, and C12H12FN5OS, (II, are [(diaminopyrimidinesulfanyl]acetamide derivatives. In (I, the pyrimidine ring is inclined to the naphthalene ring system by 55.5 (1°, while in (II, the pyrimidine ring is inclined to the benzene ring by 58.93 (8°. In (II, there is an intramolecular N—H...N hydrogen bond and a short C—H...O contact. In the crystals of (I and (II, molecules are linked by pairs of N—H...N hydrogen bonds, forming inversion dimers with R22(8 ring motifs. In the crystal of (I, the dimers are linked by bifurcated N—H...(O,O and C—H...O hydrogen bonds, forming layers parallel to (100. In the crystal of (II, the dimers are linked by N—H...O hydrogen bonds, also forming layers parallel to (100. The layers are linked by C—H...F hydrogen bonds, forming a three-dimensional architecture.

  20. 1,5-Dimethyl-4-(1-methyl-3-oxo-3-phenylprop-1-enylamino-2-phenyl-1H-pyrazol-3(2H-one

    Directory of Open Access Journals (Sweden)

    Hualing Zhu

    2011-07-01

    Full Text Available In the title compound, C21H21N3O2, an intramolecular N—H...O interaction generates an S(6 ring, which stablizes the enamine–keto tautomer. The S(6 ring makes dihedral angles of 33.07 (7, 56.50 (8 and 38.59 (8°, respectively, with the benzoylacetone benzene ring and the antipyrine pyrazole and benzene rings.