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Sample records for rings dihedral angle

  1. Predicting dihedral angle probability distributions for protein coil residues from primary sequence using neural networks

    DEFF Research Database (Denmark)

    Helles, Glennie; Fonseca, Rasmus

    2009-01-01

    residue in the input-window. The trained neural network shows a significant improvement (4-68%) in predicting the most probable bin (covering a 30°×30° area of the dihedral angle space) for all amino acids in the data set compared to first order statistics. An accuracy comparable to that of secondary...... seem to have a significant influence on the dihedral angles adopted by the individual amino acids in coil segments. In this work we attempt to predict a probability distribution of these dihedral angles based on the flanking residues. While attempts to predict dihedral angles of coil segments have been...... done previously, none have, to our knowledge, presented comparable results for the probability distribution of dihedral angles. Results: In this paper we develop an artificial neural network that uses an input-window of amino acids to predict a dihedral angle probability distribution for the middle...

  2. Prediction of backbone dihedral angles and protein secondary structure using support vector machines

    Directory of Open Access Journals (Sweden)

    Hirst Jonathan D

    2009-12-01

    Full Text Available Abstract Background The prediction of the secondary structure of a protein is a critical step in the prediction of its tertiary structure and, potentially, its function. Moreover, the backbone dihedral angles, highly correlated with secondary structures, provide crucial information about the local three-dimensional structure. Results We predict independently both the secondary structure and the backbone dihedral angles and combine the results in a loop to enhance each prediction reciprocally. Support vector machines, a state-of-the-art supervised classification technique, achieve secondary structure predictive accuracy of 80% on a non-redundant set of 513 proteins, significantly higher than other methods on the same dataset. The dihedral angle space is divided into a number of regions using two unsupervised clustering techniques in order to predict the region in which a new residue belongs. The performance of our method is comparable to, and in some cases more accurate than, other multi-class dihedral prediction methods. Conclusions We have created an accurate predictor of backbone dihedral angles and secondary structure. Our method, called DISSPred, is available online at http://comp.chem.nottingham.ac.uk/disspred/.

  3. Dihedral angle control to improve the charge transport properties of conjugated polymers in organic field effect transistors

    Science.gov (United States)

    Dharmapurikar, Satej S.; Chithiravel, Sundaresan; Mane, Manoj V.; Deshmukh, Gunvant; Krishnamoorthy, Kothandam

    2018-03-01

    Diketopyrrolopyrrole (DPP) and i-Indigo (i-Ind) are two monomers that are widely explored as active materials in organic field effect transistor and solar cells. These two molecules showed impressive charge carrier mobility due to better packing that are facilitated by quadrupoles. We hypothesized that the copolymers of these monomers would also exhibit high charge carrier mobility. However, we envisioned that the dihedral angle at the connecting point between the monomers will play a crucial role in packing as well as charge transport. To understand the impact of dihedral angle on charge transport, we synthesized three copolymers, wherein the DPP was sandwiched between benzenes, thiophenes and furans. The copolymer of i-Indigo and furan comprising DPP showed a band gap of 1.4 eV with a very high dihedral angle of 179°. The polymer was found to pack better and the coherence length was found to be 112 Å. The hole carrier mobility of these polymer was found to be highest among the synthesized polymer i.e. 0.01 cm2/vs. The copolymer comprising benzene did not transport hole and electrons. The dihedral angle at the connecting point between i and Indigo and benzene DPP was 143 Å, which the packing and consequently charge transport properties.

  4. Electric Dipole-Magnetic Dipole Polarizability and Anapole Magnetizability of Hydrogen Peroxide as Functions of the HOOH Dihedral Angle.

    Science.gov (United States)

    Pelloni, S; Provasi, P F; Pagola, G I; Ferraro, M B; Lazzeretti, P

    2017-12-07

    The trace of tensors that account for chiroptical response of the H 2 O 2 molecule is a function of the HO-OH dihedral angle. It vanishes at 0° and 180°, due to the presence of molecular symmetry planes, but also for values in the range 90-100° of this angle, in which the molecule is unquestionably chiral. Such an atypical effect is caused by counterbalancing contributions of diagonal tensor components with nearly maximal magnitude but opposite sign, determined by electron flow in open or closed helical paths, and associated with induced electric and magnetic dipole moments and anapole moments. For values of dihedral angle external to the 90-100° interval, the helical paths become smaller in size, thus reducing the amount of cancellation among diagonal components. Shrinking of helical paths determines the appearance of extremum values of tensor traces approximately at 50° and 140° dihedral angles.

  5. Pairwise NMR experiments for the determination of protein backbone dihedral angle Φ based on cross-correlated spin relaxation

    International Nuclear Information System (INIS)

    Takahashi, Hideo; Shimada, Ichio

    2007-01-01

    Novel cross-correlated spin relaxation (CCR) experiments are described, which measure pairwise CCR rates for obtaining peptide dihedral angles Φ. The experiments utilize intra-HNCA type coherence transfer to refocus 2-bond J NCα coupling evolution and generate the N (i)-C α (i) or C'(i-1)-C α (i) multiple quantum coherences which are required for measuring the desired CCR rates. The contribution from other coherences is also discussed and an appropriate setting of the evolution delays is presented. These CCR experiments were applied to 15 N- and 13 C-labeled human ubiquitin. The relevant CCR rates showed a high degree of correlation with the Φ angles observed in the X-ray structure. By utilizing these CCR experiments in combination with those previously established for obtaining dihedral angle Ψ, we can determine high resolution structures of peptides that bind weakly to large target molecules

  6. The power of hard-sphere models: explaining side-chain dihedral angle distributions of Thr and Val.

    Science.gov (United States)

    Zhou, Alice Qinhua; O'Hern, Corey S; Regan, Lynne

    2012-05-16

    The energy functions used to predict protein structures typically include both molecular-mechanics and knowledge-based terms. In contrast, our approach is to develop robust physics- and geometry-based methods. Here, we investigate to what extent simple hard-sphere models can be used to predict side-chain conformations. The distributions of the side-chain dihedral angle χ(1) of Val and Thr in proteins of known structure show distinctive features: Val side chains predominantly adopt χ(1) = 180°, whereas Thr side chains typically adopt χ(1) = 60° and 300° (i.e., χ(1) = ±60° or g- and g(+) configurations). Several hypotheses have been proposed to explain these differences, including interresidue steric clashes and hydrogen-bonding interactions. In contrast, we show that the observed side-chain dihedral angle distributions for both Val and Thr can be explained using only local steric interactions in a dipeptide mimetic. Our results emphasize the power of simple physical approaches and their importance for future advances in protein engineering and design. Copyright © 2012 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  7. Predicting beta-turns and their types using predicted backbone dihedral angles and secondary structures.

    Science.gov (United States)

    Kountouris, Petros; Hirst, Jonathan D

    2010-07-31

    Beta-turns are secondary structure elements usually classified as coil. Their prediction is important, because of their role in protein folding and their frequent occurrence in protein chains. We have developed a novel method that predicts beta-turns and their types using information from multiple sequence alignments, predicted secondary structures and, for the first time, predicted dihedral angles. Our method uses support vector machines, a supervised classification technique, and is trained and tested on three established datasets of 426, 547 and 823 protein chains. We achieve a Matthews correlation coefficient of up to 0.49, when predicting the location of beta-turns, the highest reported value to date. Moreover, the additional dihedral information improves the prediction of beta-turn types I, II, IV, VIII and "non-specific", achieving correlation coefficients up to 0.39, 0.33, 0.27, 0.14 and 0.38, respectively. Our results are more accurate than other methods. We have created an accurate predictor of beta-turns and their types. Our method, called DEBT, is available online at http://comp.chem.nottingham.ac.uk/debt/.

  8. Normal mode analysis based on an elastic network model for biomolecules in the Protein Data Bank, which uses dihedral angles as independent variables.

    Science.gov (United States)

    Wako, Hiroshi; Endo, Shigeru

    2013-06-01

    We have developed a computer program, named PDBETA, that performs normal mode analysis (NMA) based on an elastic network model that uses dihedral angles as independent variables. Taking advantage of the relatively small number of degrees of freedom required to describe a molecular structure in dihedral angle space and a simple potential-energy function independent of atom types, we aimed to develop a program applicable to a full-atom system of any molecule in the Protein Data Bank (PDB). The algorithm for NMA used in PDBETA is the same as the computer program FEDER/2, developed previously. Therefore, the main challenge in developing PDBETA was to find a method that can automatically convert PDB data into molecular structure information in dihedral angle space. Here, we illustrate the performance of PDBETA with a protein-DNA complex, a protein-tRNA complex, and some non-protein small molecules, and show that the atomic fluctuations calculated by PDBETA reproduce the temperature factor data of these molecules in the PDB. A comparison was also made with elastic-network-model based NMA in a Cartesian-coordinate system. Copyright © 2013 Elsevier Ltd. All rights reserved.

  9. Accurate Analysis of Target Characteristic in Bistatic SAR Images: A Dihedral Corner Reflectors Case.

    Science.gov (United States)

    Ao, Dongyang; Li, Yuanhao; Hu, Cheng; Tian, Weiming

    2017-12-22

    The dihedral corner reflectors are the basic geometric structure of many targets and are the main contributions of radar cross section (RCS) in the synthetic aperture radar (SAR) images. In stealth technologies, the elaborate design of the dihedral corners with different opening angles is a useful approach to reduce the high RCS generated by multiple reflections. As bistatic synthetic aperture sensors have flexible geometric configurations and are sensitive to the dihedral corners with different opening angles, they specially fit for the stealth target detections. In this paper, the scattering characteristic of dihedral corner reflectors is accurately analyzed in bistatic synthetic aperture images. The variation of RCS with the changing opening angle is formulated and the method to design a proper bistatic radar for maximizing the detection capability is provided. Both the results of the theoretical analysis and the experiments show the bistatic SAR could detect the dihedral corners, under a certain bistatic angle which is related to the geometry of target structures.

  10. Accurate Analysis of Target Characteristic in Bistatic SAR Images: A Dihedral Corner Reflectors Case

    Directory of Open Access Journals (Sweden)

    Dongyang Ao

    2017-12-01

    Full Text Available The dihedral corner reflectors are the basic geometric structure of many targets and are the main contributions of radar cross section (RCS in the synthetic aperture radar (SAR images. In stealth technologies, the elaborate design of the dihedral corners with different opening angles is a useful approach to reduce the high RCS generated by multiple reflections. As bistatic synthetic aperture sensors have flexible geometric configurations and are sensitive to the dihedral corners with different opening angles, they specially fit for the stealth target detections. In this paper, the scattering characteristic of dihedral corner reflectors is accurately analyzed in bistatic synthetic aperture images. The variation of RCS with the changing opening angle is formulated and the method to design a proper bistatic radar for maximizing the detection capability is provided. Both the results of the theoretical analysis and the experiments show the bistatic SAR could detect the dihedral corners, under a certain bistatic angle which is related to the geometry of target structures.

  11. Accurate Analysis of Target Characteristic in Bistatic SAR Images: A Dihedral Corner Reflectors Case

    Science.gov (United States)

    Ao, Dongyang; Hu, Cheng; Tian, Weiming

    2017-01-01

    The dihedral corner reflectors are the basic geometric structure of many targets and are the main contributions of radar cross section (RCS) in the synthetic aperture radar (SAR) images. In stealth technologies, the elaborate design of the dihedral corners with different opening angles is a useful approach to reduce the high RCS generated by multiple reflections. As bistatic synthetic aperture sensors have flexible geometric configurations and are sensitive to the dihedral corners with different opening angles, they specially fit for the stealth target detections. In this paper, the scattering characteristic of dihedral corner reflectors is accurately analyzed in bistatic synthetic aperture images. The variation of RCS with the changing opening angle is formulated and the method to design a proper bistatic radar for maximizing the detection capability is provided. Both the results of the theoretical analysis and the experiments show the bistatic SAR could detect the dihedral corners, under a certain bistatic angle which is related to the geometry of target structures. PMID:29271917

  12. Torsion angle dependence of the rectifying performance in molecular device with asymmetrical anchoring groups

    International Nuclear Information System (INIS)

    Wang, L.H.; Guo, Y.; Tian, C.F.; Song, X.P.; Ding, B.J.

    2010-01-01

    Using first-principles density functional theory and nonequilibrium Green's function formalism, we investigate the effect of torsion angle on the rectifying characteristics of 4'-thiolate-biphenyl-4-dithiocarboxylate sandwiched between two Au(111) electrodes. The results show that the torsion angle has an evident influence on rectifying performance of such devices. By increasing the dihedral angle between two phenyl rings, namely changing the magnitude of the intermolecular coupling effect, a different rectifying behavior can be observed in these systems. Our findings highlight that the rectifying characteristics are intimately related to dihedral angles and can provide fundamental guidelines for the design of functional molecular devices.

  13. Synthesis of 2-arylidenebenzocycloalkanones containing N-donor heterocyclic rings

    Energy Technology Data Exchange (ETDEWEB)

    Sun, S.-W., E-mail: sunsw0819@163.com [Yuncheng University, Department of Applied Chemistry (China); Zhang, X., E-mail: zhangx@hit.edu.cn [Harbin Institute of Technology, Academy of Fundamental and Interdisciplinary Science (China); Wang, G.-F. [Yuncheng University, Department of Applied Chemistry (China)

    2016-12-15

    A series of 2-arylidenebenzocycloalkanones containing heterocyclic rings 1–8 were prepared and characterized by IR, {sup 1}H NMR and elemental analyses. X-ray diffraction study of 6 reveals that the cyclohexyl ring of the 3,4-dihydronaphthalen-1(2H)-one adopts a chair conformation with a maximum deviation of 0.547(3) Å and makes dihedral angles of 52.24(17)° and 11.23(16)°, respectively, with the benzene plane and the mean plane of the benzimidazole ring.

  14. Predicting backbone Cα angles and dihedrals from protein sequences by stacked sparse auto-encoder deep neural network.

    Science.gov (United States)

    Lyons, James; Dehzangi, Abdollah; Heffernan, Rhys; Sharma, Alok; Paliwal, Kuldip; Sattar, Abdul; Zhou, Yaoqi; Yang, Yuedong

    2014-10-30

    Because a nearly constant distance between two neighbouring Cα atoms, local backbone structure of proteins can be represented accurately by the angle between C(αi-1)-C(αi)-C(αi+1) (θ) and a dihedral angle rotated about the C(αi)-C(αi+1) bond (τ). θ and τ angles, as the representative of structural properties of three to four amino-acid residues, offer a description of backbone conformations that is complementary to φ and ψ angles (single residue) and secondary structures (>3 residues). Here, we report the first machine-learning technique for sequence-based prediction of θ and τ angles. Predicted angles based on an independent test have a mean absolute error of 9° for θ and 34° for τ with a distribution on the θ-τ plane close to that of native values. The average root-mean-square distance of 10-residue fragment structures constructed from predicted θ and τ angles is only 1.9Å from their corresponding native structures. Predicted θ and τ angles are expected to be complementary to predicted ϕ and ψ angles and secondary structures for using in model validation and template-based as well as template-free structure prediction. The deep neural network learning technique is available as an on-line server called Structural Property prediction with Integrated DEep neuRal network (SPIDER) at http://sparks-lab.org. Copyright © 2014 Wiley Periodicals, Inc.

  15. A fast and accurate dihedral interpolation loop subdivision scheme

    Science.gov (United States)

    Shi, Zhuo; An, Yalei; Wang, Zhongshuai; Yu, Ke; Zhong, Si; Lan, Rushi; Luo, Xiaonan

    2018-04-01

    In this paper, we propose a fast and accurate dihedral interpolation Loop subdivision scheme for subdivision surfaces based on triangular meshes. In order to solve the problem of surface shrinkage, we keep the limit condition unchanged, which is important. Extraordinary vertices are handled using modified Butterfly rules. Subdivision schemes are computationally costly as the number of faces grows exponentially at higher levels of subdivision. To address this problem, our approach is to use local surface information to adaptively refine the model. This is achieved simply by changing the threshold value of the dihedral angle parameter, i.e., the angle between the normals of a triangular face and its adjacent faces. We then demonstrate the effectiveness of the proposed method for various 3D graphic triangular meshes, and extensive experimental results show that it can match or exceed the expected results at lower computational cost.

  16. Ring magnet firing angle control

    International Nuclear Information System (INIS)

    Knott, M.J.; Lewis, L.G.; Rabe, H.H.

    1975-01-01

    A device is provided for controlling the firing angles of thyratrons (rectifiers) in a ring magnet power supply. A phase lock loop develops a smooth ac signal of frequency equal to and in phase with the frequency of the voltage wave developed by the main generator of the power supply. A counter that counts from zero to a particular number each cycle of the main generator voltage wave is synchronized with the smooth AC signal of the phase lock loop. Gates compare the number in the counter with predetermined desired firing angles for each thyratron and with coincidence the proper thyratron is fired at the predetermined firing angle

  17. Effects of Dihedral Angle on Pool Boiling Heat Transfer from Two Tubes in Vertical Alignment

    Energy Technology Data Exchange (ETDEWEB)

    Kang, Myeong-Gie [Andong National University, Andong (Korea, Republic of)

    2014-10-15

    to study the effects of the dihedral angle (α) and the heat flux of the lower tube on heat transfer enhancement of the upper tube, arranged one above the other in the same vertical plane. The combined effects of the dihedral angle and the heat flux of the lower tube on heat transfer enhancement of the upper tube were investigated. The increase in α eventually increases h{sub r} . When α changes from 2 .deg. to 18 .deg. the value of h{sub r} increases about 20.3% for q″{sub L}=10kW/m{sup 2}. The enhancement is clearly observed at the heat fluxes where the convective effect is dominant.

  18. 1-[2-(4-Bromobenzyloxy-2-phenylethyl]-1H-1,2,4-triazole

    Directory of Open Access Journals (Sweden)

    Tuncer Hökelek

    2008-10-01

    Full Text Available In the molecule of the title compound, C17H16BrN3O, the triazole ring is oriented at dihedral angles of 6.14 (9° and 82.08 (9°, respectively, with respect to the phenyl and bromobenzene rings. The dihedral angle between the bromobenzene and phenyl rings is 87.28 (7°. The intramolecular C—H...O hydrogen bond results in the formation of a planar five-membered ring, which is oriented at a dihedral angle of 0.13 (6° with respect to the bromobenzene ring. There is an intermolecular C—H...π contact between a methylene group and the bromobenzene ring.

  19. Tuning cofactor redox potentials: the 2-methoxy dihedral angle generates a redox potential difference of >160 mV between the primary (Q(A)) and secondary (Q(B)) quinones of the bacterial photosynthetic reaction center.

    Science.gov (United States)

    Taguchi, Alexander T; Mattis, Aidas J; O'Malley, Patrick J; Dikanov, Sergei A; Wraight, Colin A

    2013-10-15

    Only quinones with a 2-methoxy group can act simultaneously as the primary (QA) and secondary (QB) electron acceptors in photosynthetic reaction centers from Rhodobacter sphaeroides. (13)C hyperfine sublevel correlation measurements of the 2-methoxy in the semiquinone states, SQA and SQB, were compared with quantum mechanics calculations of the (13)C couplings as a function of the dihedral angle. X-ray structures support dihedral angle assignments corresponding to a redox potential gap (ΔEm) between QA and QB of ~180 mV. This is consistent with the failure of a ubiquinone analogue lacking the 2-methoxy to function as QB in mutant reaction centers with a ΔEm of ≈160-195 mV.

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

    Directory of Open Access Journals (Sweden)

    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.

  1. Disequilibrium dihedral angles in layered intrusions: the microstructural record of fractionation

    Science.gov (United States)

    Holness, Marian; Namur, Olivier; Cawthorn, Grant

    2013-04-01

    The dihedral angle formed at junctions between two plagioclase grains and a grain of augite is only rarely in textural equilibrium in gabbros from km-scale crustal layered intrusions. The median of a population of these disequilibrium angles, Θcpp, varies systematically within individual layered intrusions, remaining constant over large stretches of stratigraphy with significant increases or decreases associated with the addition or reduction respectively of the number of phases on the liquidus of the bulk magma. The step-wise changes in Θcpp are present in Upper Zone of the Bushveld Complex, the Megacyclic Unit I of the Sept Iles Intrusion, and the Layered Series of the Skaergaard Intrusion. The plagioclase-bearing cumulates of Rum have a bimodal distribution of Θcpp, dependent on whether the cumulus assemblage includes clinopyroxene. The presence of the step-wise changes is independent of the order of arrival of cumulus phases and of the composition of either the cumulus phases or the interstitial liquid inferred to be present in the crystal mush. Step-wise changes in the rate of change in enthalpy with temperature (ΔH) of the cooling and crystallizing magma correspond to the observed variation of Θcpp, with increases of both ΔH and Θcpp associated with the addition of another liquidus phase, and decreases of both associated with the removal of a liquidus phase. The replacement of one phase by another (e.g. olivine ⇔ orthpyroxene) has little effect on ΔH and no discernible effect on Θcpp. An increase of ΔH is manifest by an increase in the fraction of the total enthalpy budget that is the latent heat of crystallization (the fractional latent heat). It also results in an increase in the amount crystallized in each incremental temperature drop (the crystal productivity). An increased fractional latent heat and crystal productivity result in an increased rate of plagioclase growth compared to that of augite during the final stages of solidification

  2. 5-(2,5-Dioxooxolan-3-yl-8-methyl-3,3a,4,5-tetrahydro-1H-naphtho[1,2-c]furan-1,3-dione

    Directory of Open Access Journals (Sweden)

    Y. Z. Guo

    2013-02-01

    Full Text Available In the title compound, C17H14O6, the dihedral angle between the two anhydride rings is 76.01 (8°while the dihedral angles between the benzene and anhydride rings are 42.60 (7 and 68.94 (7°. The cyclohexene ring of the tetrahydronaphthalene unit exhibits an envelope conformation.

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

    Directory of Open Access Journals (Sweden)

    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.

  4. Dihedral flavor symmetries

    Energy Technology Data Exchange (ETDEWEB)

    Blum, Alexander Simon

    2009-06-10

    This thesis deals with the possibility of describing the flavor sector of the Standard Model of Particle Physics (with neutrino masses), that is the fermion masses and mixing matrices, with a discrete, non-abelian flavor symmetry. In particular, mass independent textures are considered, where one or several of the mixing angles are determined by group theory alone and are independent of the fermion masses. To this end a systematic analysis of a large class of discrete symmetries, the dihedral groups, is analyzed. Mass independent textures originating from such symmetries are described and it is shown that such structures arise naturally from the minimization of scalar potentials, where the scalars are gauge singlet flavons transforming non-trivially only under the flavor group. Two models are constructed from this input, one describing leptons, based on the group D{sub 4}, the other describing quarks and employing the symmetry D{sub 14}. In the latter model it is the quark mixing matrix element V{sub ud} - basically the Cabibbo angle - which is at leading order predicted from group theory. Finally, discrete flavor groups are discussed as subgroups of a continuous gauge symmetry and it is shown that this implies that the original gauge symmetry is broken by fairly large representations. (orig.)

  5. Dihedral flavor symmetries

    International Nuclear Information System (INIS)

    Blum, Alexander Simon

    2009-01-01

    This thesis deals with the possibility of describing the flavor sector of the Standard Model of Particle Physics (with neutrino masses), that is the fermion masses and mixing matrices, with a discrete, non-abelian flavor symmetry. In particular, mass independent textures are considered, where one or several of the mixing angles are determined by group theory alone and are independent of the fermion masses. To this end a systematic analysis of a large class of discrete symmetries, the dihedral groups, is analyzed. Mass independent textures originating from such symmetries are described and it is shown that such structures arise naturally from the minimization of scalar potentials, where the scalars are gauge singlet flavons transforming non-trivially only under the flavor group. Two models are constructed from this input, one describing leptons, based on the group D 4 , the other describing quarks and employing the symmetry D 14 . In the latter model it is the quark mixing matrix element V ud - basically the Cabibbo angle - which is at leading order predicted from group theory. Finally, discrete flavor groups are discussed as subgroups of a continuous gauge symmetry and it is shown that this implies that the original gauge symmetry is broken by fairly large representations. (orig.)

  6. Methyl 2-(2,2-dimethyl-3a,6a-dihydrofuro[3,2-d][1,3]dioxol-5-yl-4-oxo-4H-chromene-3-carboxylate

    Directory of Open Access Journals (Sweden)

    Devadasan Velmurugan

    2013-08-01

    Full Text Available In the title molecule, C18H16O7, the dioxolane ring adopts an envelope conformation with the dimethyl-substituted C atom as the flap. The furan ring is almost coplanar with the pyran ring, with a dihedral angle of 1.04 (10° between the planes, and it makes a dihedral angle of 67.97 (11° with the mean plane of the dioxolane ring. The latter makes a dihedral angle of 67.15 (10° with the pyran ring. The O atom attached to the pyran ring deviates by −0.009 (1 Å. The crystal packing features C—H...O hydrogen bonds, forming a three-dimensional structure. The methoxycarbonyl atoms are disordered over two positions, with a refined occupancy ratio of 0.508 (18:0.492 (18.

  7. 12-Benzoyl-2-methylnaphtho[2,3-b]indolizine-6,11-dione

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    Yun Liu

    2011-06-01

    Full Text Available In the title compound, C24H15NO3, the fused naphthaquinone–pyrrole unit is approximately planar, the naphthaquinone ring system making a dihedral angle of 2.91 (10° with the pyrrole ring. The plane of the pyrrole ring makes a dihedral angle 61.64 (14° with that of the benzene ring of the benzoylmethylene group. The crystal structure is stablized by intramolecular C—H...O interactions.

  8. 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.

  9. (11-Methylpyrido[2,3-b][1,4]benzodiazepin-6-yl(phenylmethanone

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    Fuqiang Shi

    2010-09-01

    Full Text Available In the title compound, C20H15N3O, the diazepine ring adopts a boat conformation. The dihedral angle between pyridine and benzene rings is 55.2 (1°. The benzoyl phenyl ring forms dihedral angles of 49.4 (1 and 75.9 (1°, respectively, with the pyridine and benzene rings. In the crystal, molecules are linked into centrosymmetric dimers by pairs of C—H...N hydrogen bonds.

  10. 2,4,8,10,13-Pentamethyl-6-phenyl-13,14-dihydro-12H-6λ5-dibenzo[d,i][1,3,7,2]dioxazaphosphecin-6-thione

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    M. Krishnaiah

    2010-01-01

    Full Text Available In the title compound, C25H28NO2PS, the cyclodecene ring exhibits a crown conformation. The two dimethylbenzene rings which are fused symmetrically on either side of the ten-membered ring, make dihedral angles of 20.2 (1 and 18.0 (1°. The phenyl ring substituted at P is perpendicular to the heterocyclic ring, making a dihedral angle of 88.4 (1°. The crystal structure is stabilized by very weak intramolecular C—H...O hydrogen bonding.

  11. 3-(Pyridin-2-ylcoumarin

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    Yu-Xia Da

    2010-11-01

    Full Text Available In the title compound, C14H9NO2, the dihedral angle between the pyridine ring and the lactone ring is 10.40 (3°. The coumarin ring system is nearly planar, with a dihedral angle of 1.40 (2° between the lactone and benzene rings. An intramolecular C—H...O hydrogen bond occurs. In the crystal, inversion dimers linked by pairs of C—H...O interactions occur, generating R22(14 loops.

  12. A Bayesian-probability-based method for assigning protein backbone dihedral angles based on chemical shifts and local sequences

    Energy Technology Data Exchange (ETDEWEB)

    Wang Jun; Liu Haiyan [University of Science and Technology of China, Hefei National Laboratory for Physical Sciences at the Microscale, and Key Laboratory of Structural Biology, School of Life Sciences (China)], E-mail: hyliu@ustc.edu.cn

    2007-01-15

    Chemical shifts contain substantial information about protein local conformations. We present a method to assign individual protein backbone dihedral angles into specific regions on the Ramachandran map based on the amino acid sequences and the chemical shifts of backbone atoms of tripeptide segments. The method uses a scoring function derived from the Bayesian probability for the central residue of a query tripeptide segment to have a particular conformation. The Ramachandran map is partitioned into representative regions at two levels of resolution. The lower resolution partitioning is equivalent to the conventional definitions of different secondary structure regions on the map. At the higher resolution level, the {alpha} and {beta} regions are further divided into subregions. Predictions are attempted at both levels of resolution. We compared our method with TALOS using the original TALOS database, and obtained comparable results. Although TALOS may produce the best results with currently available databases which are much enlarged, the Bayesian-probability-based approach can provide a quantitative measure for the reliability of predictions.

  13. [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].

  14. Topological orbifold models and quantum cohomology rings

    International Nuclear Information System (INIS)

    Zaslow, E.

    1993-01-01

    We discuss the topological sigma model on an orbifold target space. We describe the moduli space of classical minima for computing correlation functions involving twisted operators, and show, through a detailed computation of an orbifold of CP 1 by the dihedral group D 4 , how to compute the complete ring of observables. Through this procedure, we compute all the rings from dihedral CP 1 orbifolds. We then consider CP 2 /D 4 , and show how the techniques of topological-anti-topological fusion might be used to compute twist field correlation functions for nonabelian orbifolds. (orig.)

  15. 2-(4-Methylphenyl-5-[({[5-(4-methylphenyl-1,3,4-thiadiazol-2-yl]sulfanyl}methylsulfanyl]-1,3,4-thiadiazole

    Directory of Open Access Journals (Sweden)

    Jing-wen Yu

    2012-03-01

    Full Text Available In the title compound, C19H16N4S4, the molecules exhibit a butterfly conformation, where the thiadiazole and attached benzene rings in two wings are almost coplanar, with dihedral angles of 0.8 (3 and 0.9 (3°, respectively, while the two thiadiazole rings form a dihedral angle of 46.3 (3°.

  16. (Z-3-Benzyl-2-[(2-phenylcyclohex-2-enylimino]-1,3-thiazolidin-4-one

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    Chin Wei Ooi

    2012-08-01

    Full Text Available The title compound, C22H22N2OS, exists in a Z configuration with respect to the N=C bond. The cyclohexene ring adopts a distorted sofa conformation. The thiazolidine ring is essentially planar, with a maximum deviation of 0.030 (2 Å, and forms dihedral angles of 76.66 (6 and 74.55 (6° with the terminal phenyl rings. The dihedral angle between the phenyl rings is 71.55 (7°. In the crystal, a C—H...π interaction is observed.

  17. 4-{2-Methoxy-6-[(4-methylphenyliminomethyl]phenoxy}phthalonitrile

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    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..

  18. (R-[(R-3-Benzyl-2-oxooxazolidin-4-yl][4-(methylsulfonylphenyl]methyl acetate

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    Feng Li

    2014-05-01

    Full Text Available The structure of the title compound, C20H21NO6S, is of interest with respect to its antibacterial properties. The oxazolidine ring makes dihedral angles of 79.63 (14 and 56.16 (12° with the phenyl and benzene rings, respectively, while the phenyl and benzene rings make a dihedral angle of 64.37 (13°. In the crystal, non-classical C—H...O hydrogen bonds link adjacent molecules along the c axis.

  19. The crystal structure of 2-[5-(dimethylaminonaphthalene-1-sulfonamido]phenyl 5-(dimethylaminonaphthalene-1-sulfonate

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    Kittipong Chainok

    2015-10-01

    Full Text Available The complete molecule of the title compound, C30H29N3O5S2, is generated by a crystallographic twofold axis: the O atom and NH group attached to the central benzene ring are statistically disordered. The dihedral angle between the naphthalene ring system and the central benzene ring is 52.99 (6°, while the pendant naphthalene ring systems subtend a dihedral angle of 68.17 (4°. An intramolecular C—H...O hydrogen bond closes an S(6 ring. In the crystal, the molecules are linked by weak C—H...O hydrogen bonds.

  20. 5-[(1-Benzyl-1H-1,2,3-triazol-4-ylmethyl]-5H-dibenzo[b,f]azepine

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    N. K. Lokanath

    2013-12-01

    Full Text Available In the title compound, C24H20N4, the azepine ring adopts a boat conformation. The dihedral angle between the benzene rings fused to the azepine ring is 49.40 (9°. The triazole ring makes a dihedral angle of 77.88 (9° with the terminal phenyl ring. In the crystal, molecules are linked via C—H...π interactions and a parallel slipped π–π interaction [centroid–centroid distance = 3.7324 (9, normal distance = 3.4060 (6 and slippage = 1.526 Å], forming a three-dimensional network.

  1. 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.

  2. 3-Benzyl-6-bromo-2-(2-furyl-3H-imidazo[4,5-b]pyridine

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    Younès Ouzidan

    2010-07-01

    Full Text Available In the title molecule, C17H12BrN3O, the imidazopyridine ring system is almost coplanar with the furan ring [dihedral angle = 2.0 (3°]. The benzyl phenyl ring is oriented at dihedral angles of 85.2 (2 and 85.5 (1°, respectively, with respect to the furan ring and the imidazopyridine ring system. In the crystal, molecules are linked into chains propagating along the b axis by C—H...N hydrogen bonds. Adjacent chains are linked via short Br...Br contacts [3.493 (1 Å].

  3. Phenyl N-(2-methylphenylcarbamate

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    Durre Shahwar

    2009-07-01

    Full Text Available In the title compound, C14H13NO2, the aromatic rings attached to the O and N atoms make dihedral angles of 62.65 (9 and 38.28 (11°, respectively, with the central carbamate group. The benzene rings are oriented at a dihedral angle of 39.22 (10°. In the crystal, a very weak C—H...π interaction occurs.

  4. 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}].

  5. 3,5-Bis(4-meth­oxy­phen­yl)-1-phenyl-4,5-dihydro-1H-pyrazole

    OpenAIRE

    Baktır, Zeliha; Akkurt, Mehmet; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.

    2011-01-01

    In the title compound, C23H22N2O2, the central pyrazole ring is nearly planar (r.m.s. deviation = 0.046 Å) and it makes a dihedral angle of 18.5 (2)° with the phenyl ring. The dihedral angles between the phenyl and the two methoxy-substituted phenyl rings are 26.2 (2) and 80.6 (2)°. The crystal structure is stabilized by C—H...π stacking interactions and weak π–π interactions [cen...

  6. 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.

  7. Teaching Molecular Symmetry of Dihedral Point Groups by Drawing Useful 2D Projections

    Science.gov (United States)

    Chen, Lan; Sun, Hongwei; Lai, Chengming

    2015-01-01

    There are two main difficulties in studying molecular symmetry of dihedral point groups. One is locating the C[subscript 2] axes perpendicular to the C[subscript n] axis, while the other is finding the s[subscript]d planes which pass through the C[subscript n] axis and bisect the angles formed by adjacent C[subscript 2] axes. In this paper, a…

  8. 3-(4-Chlorobenzoyl-4-(4-chlorophenyl-1-phenethylpiperidin-4-ol

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    Abdullah Aydın

    2011-06-01

    Full Text Available In the title compound, C26H25Cl2NO2, the piperidine ring adopts a chair conformation with a cis configuration of the carbonyl and hydroxy substituents. The dihedral angle between the aromatic rings of the chlorobenzene groups is 24.3 (2°. The phenyl ring forms dihedral angles of 59.4 (3 and 44.1 (3° with the benzene rings. In the crystal, molecules are linked by intermolecular O—H...N and C—H...O hydrogen bonds and C—H...π interactions into layers parallel to the bc plane.

  9. 6,7-Dichloro-3-(2,4-dichlorobenzylquinoxalin-2(1H-one

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    Jinpeng Zhang

    2012-08-01

    Full Text Available In the title compound, C15H8Cl4N2O, the quinoxaline ring system is almost planar, with a dihedral angle between the benzene and pyrazine rings of 3.1 (2°. The 2,4-dichlorophenyl ring is approximately perpendicular to the pyrazine ring, with a dihedral angle of 86.47 (13° between them. The crystal packing features intermolecular N—H...O hydrogen bonds and π–π stacking interactions, with centroid–centroid distances in the range 3.699 (3–4.054 (3 Å.

  10. 3-Ethyl-5-(4-methoxyphenoxy-2-(pyridin-4-yl-3H-imidazo[4,5-b]pyridine

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    S. Ranjith

    2011-07-01

    Full Text Available In the title compound, C20H18N4O2, the imidazopyridine fused ring system is almost perpendicular to the benzene ring [dihedral angle = 87.6 (5°]. The pyridine ring makes a dihedral angle of 35.5 (5° with the mean plane of the imidazopyridine fragment. The crystal structure is stabilized by an aromatic π–π stacking interaction between the phenyl rings of neighbouring molecules [centroid–centroid distance = 3.772 (2 Å, interplanar distance = 3.546 (2 Å and slippage = 1.286 (2 Å].

  11. 2-(Diphenylmethylidene-2,3-dihydro-1H-inden-1-one

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    Helen Sheridan

    2013-08-01

    Full Text Available In the title molecule, C22H16O, the indanone ring system is approximately planar with a dihedral angle between the fused rings of 5.13 (14°. Two benzene rings are linked together at one side of a double bond, sitting on either side of the indanone ring system and making dihedral angles of 70.30 (12 and 44.74 (13° with it. In the crystal, hydrogen bonding is not present, but weak C—H...π or π–π interactions occur and molecules form a sheet-like structure in the bc plane.

  12. 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.

  13. Crystal structure of N′-diphenylmethylidene-5-methyl-1H-pyrazole-3-carbohydrazide

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    Khalid Karrouchi

    2015-11-01

    Full Text Available In the title compound, C18H16N4O, the planes of the phenyl rings are approximately perpendicular to each other [dihedral angle = 78.07 (8°] and form dihedral angles of 56.43 (8 and 24.59 (8° with the pyrazole ring. In the crystal, molecules are linked by N—H...O hydrogen bonds to form one-dimensional chains parallel to the [010] direction.

  14. 4-(1,3-Diphenyl-4,5-dihydro-1H-pyrazol-5-yl-1,3-diphenyl-1H-pyrazole

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    Hoong-Kun Fun

    2011-11-01

    Full Text Available The title compound, C30H24N4, contains two pyrazole rings and four phenyl rings. The pyrazole rings are essentially planar, with maximum deviations of 0.003 (1 and 0.066 (1 Å and make a dihedral angle of 73.43 (6°. The two pyrazole rings make dihedral angles of 40.08 (6, 9.28 (6, 15.78 (8 and 17.25 (7° with their attached phenyl rings. In the crystal, there are no significant intermolecular hydrogen-bonding interactions. The crystal structure is stabilized by C—H...π interactions.

  15. 3,5-Bis(4-meth-oxy-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazole.

    Science.gov (United States)

    Baktır, Zeliha; Akkurt, Mehmet; Samshuddin, S; Narayana, B; Yathirajan, H S

    2011-01-12

    In the title compound, C(23)H(22)N(2)O(2), the central pyrazole ring is nearly planar (r.m.s. deviation = 0.046 Å) and it makes a dihedral angle of 18.5 (2)° with the phenyl ring. The dihedral angles between the phenyl and the two meth-oxy-substituted phenyl rings are 26.2 (2) and 80.6 (2)°. The crystal structure is stabilized by C-H⋯π stacking inter-actions and weak π-π inter-actions [centriod-centroid distance = 3.891 (2) Å].

  16. 5-(2,4-Dichlorophenoxy-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

    Directory of Open Access Journals (Sweden)

    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.

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

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    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].

  18. (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

  19. Crystal and molecular structure of (2Z,5Z-3-(2-methoxyphenyl-2-[(2-methoxyphenylimino]-5-(4-nitrobenzylidenethiazolidin-4-one

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    Ahmed Djafri

    2017-04-01

    Full Text Available In the title compound, C24H19N3O5S, the thiazole ring (r.m.s. deviation = 0.012 Å displays a planar geometry and is surrounded by three fragments, two methoxyphenyl and one nitrophenyl. The thiazole ring is almost in the same plane as the nitrophenyl ring, making a dihedral angle of 20.92 (6°. The two methoxyphenyl groups are perpendicular to the thiazole ring [dihedral angles of 79.29 (6 and 71.31 (7° and make a dihedral angle of 68.59 (7°. The molecule exists in an Z,Z conformation with respect to the C=N imine bond. In the crystal, a series of C—H...N, C—H...O and C—H...S hydrogen bonds, augmented by several π–π(ring interactions, produce a three-dimensional architecture of molecules stacked along the b-axis direction. The experimentally derived structure is compered with that calculated theoretically using DFT(B3YLP methods.

  20. 2-Carboxy-6-(quinolin-1-ium-8-yloxybenzoate

    Directory of Open Access Journals (Sweden)

    Jin Xie

    2012-05-01

    Full Text Available In the zwitterionic title compound, C17H11NO5, the dihedral angle between the two aromatic rings is 76.90 (7°. The dihedral angles between the carboxyl groups and the benzene ring are 64.02 (9 and 21.67 (9°, the larger angle being associated with an intramolecular N—H...Ocarboxyl hydrogen bond, resulting from proton transfer from the carboxylic acid group to the quinoline N atom and giving an S(9 ring motif. In the crystal, molecules are connected by O—H...O hydrogen bonds into chains extending along the b-axis direction. An overall two-dimensional network structure is formed through π–π interactions between the quinoline rings [minimum ring-centroid separation = 3.6068 (6 Å].

  1. [meso-5,10,15,20-Tetrakis(5-bromothiophen-2-ylporphyrinato-κ4N,N′,N′′,N′′′]nickel(II

    Directory of Open Access Journals (Sweden)

    R. Prasath

    2012-04-01

    Full Text Available The NiII atom in the title porphyrin complex, [Ni(C36H16Br4N4S4], is in a square-planar geometry defined by four pyrrole N atoms. There is considerable buckling in the porphyrin ring with the dihedral angles between the N4 donor set and the pyrrole rings being in the range 17.0 (3–18.8 (3°. Each of the six-membered chelate rings is twisted about an Ni—N bond and the dihedral angles between diagonally opposite chelate rings are 13.08 (15 and 13.45 (11°; each pair of rings is orientated in opposite directions. The bromothienyl rings are twisted out of the plane of the central N4 core with dihedral angles in the range 51.7 (2–74.65 (19°. Supramolecular chains along [001] are formed through C—H...Br interactions in the crystal packing. Three of the four bromothienyl units are disordered over two coplanar positions of opposite orientation with the major components being in 0.691 (3, 0.738 (3 and 0.929 (9 fractions.

  2. 3-Ethyl-5-(4-meth­oxy­phen­oxy)-2-(pyridin-4-yl)-3H-imidazo[4,5-b]pyridine

    Science.gov (United States)

    Ranjith, S.; SubbiahPandi, A.; Suresh, A. D.; Pitchumani, K.

    2011-01-01

    In the title compound, C20H18N4O2, the imidazopyridine fused ring system is almost perpendicular to the benzene ring [dihedral angle = 87.6 (5)°]. The pyridine ring makes a dihedral angle of 35.5 (5)° with the mean plane of the imidazopyridine fragment. The crystal structure is stabilized by an aromatic π–π stacking inter­action between the phenyl rings of neighbouring mol­ecules [centroid–centroid distance = 3.772 (2) Å, inter­planar distance = 3.546 (2) Å and slippage = 1.286 (2) Å]. PMID:21837144

  3. 1-O-Acetyl-3,4,6-tri-O-benzyl-2-C-bromomethyl-2-deoxy-α-d-glucopyranose

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    Henok H. Kinfe

    2013-01-01

    Full Text Available In the title compound, C30H33BrO6, the pyranose ring adopts a chair conformation. Two of the O-benzyl phenyl rings lie almost perpendicular to C/C/C/O plane formed by the ring atoms not attached to these O-benzyl phenyl rings, and form dihedral angles of 85.1 (2 and 64.6 (2°, while the third O-benzyl phenyl ring is twisted so that it makes a dihedral angle 34.9 (2° to this C/C/C/O plane. This twist is ascribed to the formation of an S(8 loop stabilized by a weak intramolecular C—H...O hydrogen bond.

  4. 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.

  5. 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

  6. 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].

  7. 3,5-Bis(4-methoxyphenyl-1-phenyl-4,5-dihydro-1H-pyrazole

    Directory of Open Access Journals (Sweden)

    Zeliha Baktır

    2011-02-01

    Full Text Available In the title compound, C23H22N2O2, the central pyrazole ring is nearly planar (r.m.s. deviation = 0.046 Å and it makes a dihedral angle of 18.5 (2° with the phenyl ring. The dihedral angles between the phenyl and the two methoxy-substituted phenyl rings are 26.2 (2 and 80.6 (2°. The crystal structure is stabilized by C—H...π stacking interactions and weak π–π interactions [centriod–centroid distance = 3.891 (2 Å].

  8. 3,5-Bis(4-meth­oxy­phen­yl)-1-phenyl-4,5-dihydro-1H-pyrazole

    Science.gov (United States)

    Baktır, Zeliha; Akkurt, Mehmet; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.

    2011-01-01

    In the title compound, C23H22N2O2, the central pyrazole ring is nearly planar (r.m.s. deviation = 0.046 Å) and it makes a dihedral angle of 18.5 (2)° with the phenyl ring. The dihedral angles between the phenyl and the two meth­oxy-substituted phenyl rings are 26.2 (2) and 80.6 (2)°. The crystal structure is stabilized by C—H⋯π stacking inter­actions and weak π–π inter­actions [centriod–centroid distance = 3.891 (2) Å]. PMID:21523013

  9. 5,6-Dipropylphthalazino[2,3-a]cinnoline-8,13-dione

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    G. Vimala

    2016-04-01

    Full Text Available In the title compound, C22H22N2O2, the two central fused pyridazine rings have screw-boat conformations and the dihedral angle between their mean planes is 36.22 (8°. The mean plane of the cinnoline ring system makes a dihedral angle of 46.56 (5° with the mean plane of the phthalazine ring to which it is fused. In the crystal, molecules are linked via C—H...O hydrogen bonds, forming chains along the b axis. The chains are reinforced by C—H...π interactions.

  10. Design and Polarization Characteristics Analysis of Dihedral Based on Salisbury Screen

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    Zhang Ran

    2016-12-01

    Full Text Available Salisbury screens have a number of unique electromagnetic scattering characteristics. When appropriately designed, the Salisbury screen can reach the radar target signature transform. Based on the electromagnetic scattering characteristics of the Salisbury screen, we designed a novel dihedral corner, and theoretically analyzed and simulated its electromagnetic scattering characteristics in this study. The results reveal the monostatic radar cross section curves of the 90°and 60° Salisbury screen dihedral and metal dihedral, respectively. Taking an orthogonal dihedral corner as an example, we obtained the polarization scattering matrixes for different incident degrees. In addition, we investigated the influence of illumination frequency, target gestures, and other key factors on the polarization characteristics of the Salisbury screen dihedral corner. The theoretical and simulation analysis results show that compared with the conventional metal dihedral corner, the Salisbury screen dihedral corner significantly influences the scattering characteristics and will have potential application in electronic warfare.

  11. 2-Chloro-N-(3-chlorophenylbenzamide

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    B. Thimme Gowda

    2008-07-01

    Full Text Available In the structure of the the title compound, C13H9Cl2NO, the N—H and C=O groups are mutually trans. Furthermore, the conformation of the C=O group is syn to the ortho-chloro group in the benzoyl ring, while the N—H bond is anti to the meta-chloro group in the aniline ring. The amide group forms dihedral angles of 89.11 (19 and 22.58 (37°, respectively, with the benzoyl and aniline rings, while the benzoyl and aniline rings form a dihedral angle of 69.74 (14°. The molecules are linked into infinite chains through intermolecular N—H...O hydrogen bonds.

  12. 2-{[2-Methyl-3-(2-methylphenyl-4-oxo-3,4-dihydroquinazolin-8-yl]oxy}acetonitrile

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    Adel S. El-Azab

    2012-07-01

    Full Text Available In the title compound, C18H15N3O2, the fused ring system is almost planar [the dihedral angle between the six-membered rings is 1.81 (6°]. The 2-tolyl ring is approximately orthogonal to this plane [dihedral angle = 83.03 (7°] as is the acetonitrile group [C—O—C—C torsion angle = 79.24 (14°] which is also syn to the methyl substituent of the tolyl group. In the crystal, supramolecular layers are formed in the bc plane mediated by C—H...O, C—H...N and C—H...π interactions. The tolyl group is disordered over two positions in a 0.852 (3:0.148 (3 ratio.

  13. Relating Trp-Glu dipeptide fluorescence to molecular conformation: the role of the discrete Chi 1 and Chi 2 angles.

    Science.gov (United States)

    Eisenberg, Azaria Solomon; Juszczak, Laura J

    2013-07-05

    Molecular dynamics (MD), coupled with fluorescence data for charged dipeptides of tryptophanyl glutamic acid (Trp-Glu), reveal a detailed picture of how specific conformation affects fluorescence. Fluorescence emission spectra and time-resolved emission measurements have been collected for all four charged species. MD simulations 20 to 30 ns in length have also been carried out for the Trp-Glu species, as simulation provides aqueous phase conformational data that can be correlated with the fluorescence data. The calculations show that each dipeptide species is characterized by a similar set of six, discrete Chi 1, Chi 2 dihedral angle pairs. The preferred Chi 1 angles--60°, 180°, and 300°--play the significant role in positioning the terminal amine relative to the indole ring. A Chi 1 angle of 60° results in the arching of the backbone over the indole ring and no interaction of the ring with the terminal amine. Chi 1 values of 180° and 300° result in an extension of the backbone away from the indole ring and a NH3 cation-π interaction with indole. This interaction is believed responsible for charge transfer quenching. Two fluorescence lifetimes and their corresponding amplitudes correlate with the Chi 1 angle probability distribution for all four charged Trp-Glu dipeptides. Fluorescence emission band maxima are also consistent with the proposed pattern of terminal amine cation quenching of fluorescence. Copyright © 2013 Wiley Periodicals, Inc.

  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. (1E,2E-1,2-Bis(2,2-diphenylhydrazin-1-ylideneethane

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    Angel Mendoza

    2010-09-01

    Full Text Available In the crystal structure of the title compound, C26H22N4, the molecule is located on an inversion centre and shows an E configuration with respect to each C=N bond. The dihedral angle between the phenyl rings in the diphenylhydrazone group is 83.69 (11°. These two rings make dihedral angles of 30.53 (15 and 84.53 (16° with the central N—N=C—C=N—N dihydrazonoethane plane. Intermolecular C—H...π interactions are observed.

  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. (Z-3-(Anthracen-9-yl-1-(2-ethoxyphenylprop-2-en-1-oneThis paper is dedicated to the late His Royal Highness Prince Mahidol of Songkla for his contributions to the development of medical education in Thailand on the occasion of Mahidol Day which falls on the 24th September.

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    Hoong-Kun Fun

    2010-10-01

    Full Text Available The molecule of the title chalcone, C25H20O2, consisting of 2-ethoxyphenyl and anthracene rings bridged by a prop-2-en-1-one unit, is twisted and exists in the Z configuration with respect to the central C=C bond. The dihedral angle between the benzene and anthracene rings is 78.17 (9°. The propene unit makes dihedral angles of 44.5 (2 and 81.1 (2° with the benzene and anthracene rings, respectively. The ethoxy substituent is almost coplanar with the attached benzene ring [C—O—C—C torsion angle = 178.57 (19°]. In the crystal, molecules are linked into chains along the a axis by weak C—H...O interactions. The crystal structure is further stabilized by C—H...π interactions.

  18. 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.

  19. 2,6-Diphenyl-4-(2-thienyl-1,4-dihydropyridine-3,5-dicarbonitrile

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    Xiao-Tong Zhu

    2009-09-01

    Full Text Available The asymmetric unit of the title compound, C23H15N3S, contains two crystallographically independent molecules. The pyridine rings adopt envelope conformations. The thiophene rings are oriented at dihedral angles of 77.97 (4/53.53 (4 and 78.44 (4/57.11 (4° with respect to the phenyl rings, while the dihedral angles between the phenyl rings are 48.51 (4 and 44.49 (4°. In the crystal structure, intermolecular N—H...N hydrogen bonds link the molecules into chains along the c axis. The S, C and H atoms of one of the thiophene rings are disordered over two orientations, with occupancy ratios of 0.314 (15:0.686 (15.

  20. N-{(2S-3-Hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-ylsulfanyl]-1-phenyl-2-butyl}-4-methylbenzenesulfonamide

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    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.

  1. (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.

  2. 3-Methylpyridinium 4-nitrobenzoate–4-nitrobenzoic acid (1/1

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    P. Sivakumar

    2016-06-01

    Full Text Available In the title compound, C6H8N+·C7H4NO4−·C7H5NO4, the cation is protonated at its pyridine N atom and makes a dihedral angle of 74.14 (12° with the benzene ring of the anion. The benzene ring of the neutral molecule and the pyridine ring are inclined at an angle of 79.20 (12°. The two benzene rings form a dihedral angle of 6.00 (12° with each other. In the crystal, N—H...O, O—H...O and C—H...O hydrogen bonds link the cations, anions and neutral molecules to form layers parallel to the ac plane, which enlose R44(18 ring motifs. The layers are linked by further C—H...O hydrogen bonds and C—H...π interactions, forming a three-dimensional supramolecular architecture.

  3. (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°.

  4. CACA-TOCSY with alternate 13C–12C labeling: a 13Cα direct detection experiment for mainchain resonance assignment, dihedral angle information, and amino acid type identification

    Science.gov (United States)

    Takeuchi, Koh; Frueh, Dominique P.; Sun, Zhen-Yu J.; Hiller, Sebastian

    2010-01-01

    We present a 13C direct detection CACA-TOCSY experiment for samples with alternate 13C–12C labeling. It provides inter-residue correlations between 13Cα resonances of residue i and adjacent Cαs at positions i − 1 and i + 1. Furthermore, longer mixing times yield correlations to Cα nuclei separated by more than one residue. The experiment also provides Cα-to-sidechain correlations, some amino acid type identifications and estimates for ψ dihedral angles. The power of the experiment derives from the alternate 13C–12C labeling with [1,3-13C] glycerol or [2-13C] glycerol, which allows utilizing the small scalar 3JCC couplings that are masked by strong 1JCC couplings in uniformly 13C labeled samples. PMID:20383561

  5. 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.

  6. Ethyl 2-(1,2,3,4-tetrahydrospiro[carbazole-3,2′-[1,3]dioxolan]-9-ylacetate

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    Philipp M. G. Löffler

    2009-04-01

    Full Text Available In the title compound, C18H21NO4, the hydrogenated six-membered ring of the carbazole unit adopts a half-chair conformation. The dioxolane ring and ethylacetate substituent point to opposite sides of the carbazole plane. The ethylacetate substituent adopts an essentially fully extended conformation, and its mean plane forms a dihedral angle of 83.8 (1° with respect to the carbazole mean plane. The molecules are arranged into stacks in which the carbazole planes form a dihedral angle of 4.4 (1° and have an approximate interplanar separation of 3.6 Å.

  7. 3,5-Bis[1-acetyl-5-(4-chlorophenyl-4,5-dihydro-1H-pyrazol-3-yl]-2,6-dimethylpyridine tetrahydrofuran solvate

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    Qun Qian

    2008-07-01

    Full Text Available In the title compound, C29H27Cl2N5O2·C4H8O, the polycyclic system is composed of three parts: one central pyridine ring substituted by two functionalized pyrazoline rings. The dihedral angles between the central pyridine plane and pyrazoline planes are 5.11 (1 and 13.99 (1°, whereas the dihedral angles between each chlorophenyl plane and the attached pyrazoline planes are 88.65 (1 and 83.87 (1°. Molecules are linked by intermolecular C—H...O hydrogen bonds, forming a three-dimensional network.

  8. 2-Methyl-3-(2-methylphenyl-4-oxo-3,4-dihydroquinazolin-8-yl 4-bromobenzene-1-sulfonate

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    Edward R. T. Tiekink

    2012-03-01

    Full Text Available The title molecule, C22H17BrN2O4S, has a twisted U shape, the dihedral angle between the quinazolin-4-one and bromobenzene ring systems being 46.25 (8°. In order to avoid steric clashes with adjacent substituents on the quinazolin-4-one ring, the N-bound tolyl group occupies an orthogonal position [dihedral angle = 89.59 (8°]. In the crystal, molecules are connected into a three-dimensional architecture by C—H...O interactions, with the ketone O atom accepting two such bonds and a sulfonate O atom one.

  9. 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.

  10. 3,4-Dimethoxy-N-(3-nitrobenzylideneaniline

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    Ali Asghar Jarrahpour

    2008-11-01

    Full Text Available The title compound, C15H14N2O4, has two crystallographically independent molecules in the asymmetric unit. In both molecules, the nitro and the two methoxy substituents are coplanar with the benzene rings to which they are attached. The benzene rings are nearly coplanar, with dihedral angles between the two benzene rings of 10.39 (8 and 5.95 (8° in the two molecules. The two independent molecules in the asymmetric unit are rotated with respect to each other such that the dihedral angles between equivalent benzene rings are 49.11 (8 and 63.93 (8°. In the crystal structure, intermolecular C—H...O hydrogen-bond contacts and a weak C—H...π interaction are observed.

  11. 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

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    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.

  12. CACA-TOCSY with alternate 13C-12C labeling: a 13Cα direct detection experiment for mainchain resonance assignment, dihedral angle information, and amino acid type identification

    International Nuclear Information System (INIS)

    Takeuchi, Koh; Frueh, Dominique P.; Sun, Zhen-Yu J.; Hiller, Sebastian; Wagner, Gerhard

    2010-01-01

    We present a 13 C direct detection CACA-TOCSY experiment for samples with alternate 13 C- 12 C labeling. It provides inter-residue correlations between 13 C α resonances of residue i and adjacent C α s at positions i - 1 and i + 1. Furthermore, longer mixing times yield correlations to C α nuclei separated by more than one residue. The experiment also provides C α -to-sidechain correlations, some amino acid type identifications and estimates for ψ dihedral angles. The power of the experiment derives from the alternate 13 C- 12 C labeling with [1,3- 13 C] glycerol or [2- 13 C] glycerol, which allows utilizing the small scalar 3 J CC couplings that are masked by strong 1 J CC couplings in uniformly 13 C labeled samples.

  13. CACA-TOCSY with alternate 13C-12C labeling: a 13Calpha direct detection experiment for mainchain resonance assignment, dihedral angle information, and amino acid type identification.

    Science.gov (United States)

    Takeuchi, Koh; Frueh, Dominique P; Sun, Zhen-Yu J; Hiller, Sebastian; Wagner, Gerhard

    2010-05-01

    We present a (13)C direct detection CACA-TOCSY experiment for samples with alternate (13)C-(12)C labeling. It provides inter-residue correlations between (13)C(alpha) resonances of residue i and adjacent C(alpha)s at positions i - 1 and i + 1. Furthermore, longer mixing times yield correlations to C(alpha) nuclei separated by more than one residue. The experiment also provides C(alpha)-to-sidechain correlations, some amino acid type identifications and estimates for psi dihedral angles. The power of the experiment derives from the alternate (13)C-(12)C labeling with [1,3-(13)C] glycerol or [2-(13)C] glycerol, which allows utilizing the small scalar (3)J(CC) couplings that are masked by strong (1)J(CC) couplings in uniformly (13)C labeled samples.

  14. N,N′-Bis[3,5-bis(2,6-diisopropylphenylphenyl]butane-2,3-diimine

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    Tracy L. Lohr

    2011-09-01

    Full Text Available The title molecule, C64H80N2, lies on an inversion center wherein the central butanediimine fragment [N=C(Me—C(Me=N] is essentially planar [maximum deviation = 0.002 (2 Å] and its mean plane forms a dihedral of 70.88 (10° with the attached benzene ring. In the symmetry-unique part of the molecule, the dihedral angles between the benzene ring bonded to the N atom and the other two benzene rings are 89.61 (6 and 82.77 (6°.

  15. 1-[3-(2-Benzyloxy-6-hydroxy-4-methylphenyl-5-[3,5-bis(trifluoromethylphenyl]-4,5-dihydro-1H-pyrazol-1-yl]propane-1-one

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    U. H. Patel

    2013-06-01

    Full Text Available In the title compound, C28H24F6N2O3, the mean plane of the central pyrazoline ring forms dihedral angles of 2.08 (9 and 69.02 (16° with the 2-benzyloxy-6-hydroxy-4-methylphenyl and 3,5-bis(trifluoromethylphenyl rings, respectively. The dihedral angle between the mean planes of the pyrazoline and 3,5-bis(trifluoromethylphenyl rings is 68.97 (9°. An intramolecular O—H...N hydrogen bond is observed, which forms an S(6 graph-set motif. In the crystal, pairs of weak C—H...F halogen interactions link the molecules into inversion dimers while molecular chains along [100] are formed by C—H...O contacts.

  16. 2-(4-Bromophenyl-5-fluoro-3-phenylsulfinyl-1-benzofuran

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    Hong Dae Choi

    2010-08-01

    Full Text Available In the title compound, C20H12BrFO2S, the O atom and the phenyl group of the phenylsulfinyl substituent lie on opposite sides of the plane through the benzofuran fragment; the phenyl ring is nearly perpendicular to this plane [dihedral angle = 86.98 (6°]. The 4-bromophenyl ring is rotated slightly out of the benzofuran plane, making a dihedral angle of 1.56 (8°. The crystal structure features aromatic π–π interactions between the furan and phenyl rings of neighbouring molecules [centroid–centroid distance = 3.506 (3 Å], and an intermolecular C—H...π interaction. The crystal structure also exhibits a short intermolecular S...S contact [3.2635 (8 Å].

  17. Ethyl 5-cyano-4-[2-(2,4-dichlorophenoxyacetamido]-1-phenyl-1H-pyrrole-3-carboxylate

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    Jing Xu

    2009-08-01

    Full Text Available In the title compound, C22H17Cl2N3O4, the pyrrole ring and the 2,4-dichlorophenyl group form a dihedral angle of 8.14 (13°; the phenyl ring is twisted with respect to the pyrrole ring, forming a dihedral angle of 60.77 (14°. The C=O bond length is 1.213 (3 Å, indicating that the molecule is in the keto form, associated with a –CONH– group, and the amide group adopts the usual trans conformation. The molecule is stabilized by an intramolecular N—H...O hydrogen-bonding interaction. In the crystal, the stacked molecules exhibit intermolecular C—H...O and C—H...N hydrogen-bonding interactions.

  18. 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°.

  19. (3′R-3′-Benzyl-2′,3′-dihydro-1H-spiro[indole-3,1′-naphtho[2,3-c]pyrrole]-2,4′,9′-trione

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    Garima Sharma

    2012-09-01

    Full Text Available In the title compound, C26H18N2O3, the maximum deviations from planarity for the tetrahydro-1H-naphtho[2,3-c]pyrrole and indoline rings systems are 0.091 (1 and 0.012 (2 Å, respectively. These ring systems make a dihedral angle of 89.95 (6° with each other and they make dihedral angles of 73.42 (8 and 71.28 (9°, respectively, with the benzene ring. In the crystal, inversion dimers linked by pairs of N—H...O hydrogen bonds generate R22(8 loops and C—H...O interactions connect the dimers into corrugated sheets lying parallel to the bc plane.

  20. (E-1-(2-Bromophenyl-3-(2,5-dimethoxyphenylprop-2-en-1-one

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    Jerry P. Jasinski

    2010-08-01

    Full Text Available The title compound, C17H15BrO3, is a chalcone with the 2-bromophenyl and 2,5-dimethoxyphenyl rings bonded at opposite ends of a propene group. The dihedral angle between the mean planes of the ortho-bromo and ortho,meta-dimethoxy-substituted benzene rings is 77.3 (1°. The dihedral angles between the mean plane of the prop-2-ene-1-one group and the mean planes of the 2-bromophenyl and 2,5-dimethoxyphenyl rings are 58.6 (1 and 30.7 (4°, respectively. Weak C—H...O, C—H...Br and π–π stacking intermolecular interactions [centroid–centroid distance = 3.650 (2 Å] are present in the structure.

  1. Dimethyl 4,4′-dihydroxy-3,3′-{[(3aRS,7aRS-2,3,3a,4,5,6,7,7a-octahydro-1H-1,3-benzimidazole-1,3-diyl]bis(methylene}dibenzoate

    Directory of Open Access Journals (Sweden)

    Augusto Rivera

    2011-11-01

    Full Text Available The title compound, C25H30N2O6, has the imidazolidine ring in an envelope conformation. There are two intramolecular O—H...N hydrogen-bond interactions with graph-set motif S(6. The cyclohexane ring adopts a slightly distorted chair conformation. One methyl carboxylate substituent forms a dihedral angle of 12.00 (5° with the plane of the benzene ring, while the other methyl carboxylate group is almost coplanar, making a dihedral angle of 2.26 (9°. In the crystal, pairs of intermolecular C—H...O hydrogen bonds form racemic dimers, corresponding to an R22(18 graph-set motif. Further weak C—H...O interactions generate a chain running along the c axis.

  2. Crystal structure of 4-fluoro-N-[2-(4-fluoro­benzo­yl)hydra­zine-1-carbono­thio­yl]benzamide

    Science.gov (United States)

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

    2014-01-01

    In the title compound, C15H11F2N3O2S, the dihedral angle between the fluoro­benzene 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 fluoro­benzene ring is 50.52 (11)°; the equivalent angle between the carbonyl­thio­amide group and its attached ring is 12.98 (10)°. The major twists in the mol­ecule 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 intra­molecular N—H⋯O hydrogen bond occurs, which generates an S(6) ring. In the crystal, the mol­ecules are linked by N—H⋯O and N—H⋯S hydrogen bonds, generating (001) sheets. Weak C—H⋯O and C—H⋯F inter­actions are also observed. PMID:25309250

  3. 1,3-Dibenzyl-2-(2-chlorophenyl-4-methylimidazolidine

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    Augusto Rivera

    2012-12-01

    Full Text Available In the title compound, C24H25ClN2, the methine, methylene and methyl C atoms of the methyl-substituted imidazolidine ring are disordered over two sets of sites with a refined occupancy ratio of 0.834 (4:0.166 (4. Each disordered ring assumes an envelope conformation with an N atom as the flap. The pendant benzyl rings are oriented equatorially with respect to the imidazolidine ring. The chlorophenyl ring is inclined to the mean plane of the four planar atoms of the major component of the imidazolidine ring by 76.27 (12°. The dihedral angles between the chlorophenyl ring and the two benzyl rings are 55.31 (9 and 57.50 (8°; the dihedral angle between these latter rings is 71.59 (9°. In the crystal, molecules are linked by C—H...Cl interactions and a number of weak C—H...π interactions, involving all three aromatic rings, forming a three-dimensional structure.

  4. N′-[Bis(benzylsulfanylmethylidene]-4-methoxybenzohydrazide

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    Jerry P. Jasinski

    2010-08-01

    Full Text Available In the title compound, C23H22N2O2S2, the dihedral angles between the 4-methoxy-substituted phenyl ring and the other two phenyl rings are 84.4 (4 and 77.7 (1°, respectively, while the dihedral angle between the two phenyl rings is 57.5 (2°. The amino group is not involved in an N—H hydrogen bond. The crystal packing is established by intermolecular C—H...O packing interactions involving a relatively rare weak three-center hydrogen bond between the keto O atom and H atoms of the two nearby phenyl rings, which link the molecules into chains running along the a axis. Additional weak intermolecular hydrogen-bond interactions between the 4-methoxy O atom and one of the phenyl rings and provide added stability to the crystal packing.

  5. Crystal structure of 3-{5-[3-(4-fluorophenyl-1-isopropyl-1H-indol-2-yl]-1H-pyrazol-1-yl}indolin-2-one ethanol monosolvate

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    Md. Lutfor Rahman

    2016-03-01

    Full Text Available The title indolin-2-one compound, C28H23FN4O·C2H6O, crystallizes as a 1:1 ethanol solvate. The ethanol molecule is disordered over two positions with refined site occupancies of 0.560 (14 and 0.440 (14. The pyrazole ring makes dihedral angles of 84.16 (10 and 85.33 (9° with the indolin-2-one and indole rings, respectively, whereas the dihedral angle between indolin-2-one and indole rings is 57.30 (7°. In the crystal, the components are linked by N—H...O and O—H...O hydrogen bonds, forming an inversion molecule–solvate 2:2 dimer with R44(12 ring motifs. The crystal structure is consolidated by π–π interaction between pairs of inversion-related indolin-2-one rings [interplanar spacing = 3.599 (2 Å].

  6. Ethyl 2-(1,2,3,4-tetrahydro­spiro­[carba­zole-3,2′-[1,3]dioxolan]-9-yl)acetate

    Science.gov (United States)

    Löffler, Philipp M. G.; Ulven, Trond; Bond, Andrew D.

    2009-01-01

    In the title compound, C18H21NO4, the hydrogenated six-membered ring of the carbazole unit adopts a half-chair conformation. The dioxolane ring and ethyl­acetate substituent point to opposite sides of the carbazole plane. The ethyl­acetate substituent adopts an essentially fully extended conformation, and its mean plane forms a dihedral angle of 83.8 (1)° with respect to the carbazole mean plane. The mol­ecules are arranged into stacks in which the carbazole planes form a dihedral angle of 4.4 (1)° and have an approximate inter­planar separation of 3.6 Å. PMID:21582427

  7. 3′,6′-Bis(diethylamino-3H-spiro[2-benzothiophene-1,9′-xanthene]-3-thione

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    Bing-Yuan Su

    2008-11-01

    Full Text Available The title compound, C28H30N2OS2, was obtained by thionation of 3′,6′-bis(diethylamino-3H-spiro[isobenzofuran-1,9′-xanthene]-3-one with 2,4-bis(p-methoxyphenyl-1,3-dithiadiphosphetane disulfide (Lawesson's reagent. The planes of the two benzene rings of the xanthene system are inclined at a dihedral angle of 17.4 (1°, and the plane of the dithiophthalide group and the planes through the two benzene rings of the xanthene system make dihedral angles of 80.2 (1 and 82.8 (1°, respectively.

  8. tert-Butyl 6-bromo-1,4-dimethyl-9H-carbazole-9-carboxylate

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    Jean-François Lohier

    2010-08-01

    Full Text Available The title compound, C19H20BrNO2, consists of a carbazole skeleton with methyl groups at positions 1 and 4, a protecting group located at the N atom and a Br atom at position 6. The pyrrole ring is oriented at dihedral angles of 1.27 (7 and 4.86 (7° with respect to the adjacent benzene rings. The dihedral angle between the benzene rings is 5.11 (7. The crystal structure is determined mainly by intramolecular C—H...O and intermolecular π–π interactions. π-stacking between adjacent molecules forms columns with a parallel arrangement of the carbazole ring systems. The presence of the tert-butoxycarbonyl group on the carbazole N atom and the intramolecular hydrogen bond induce a particular conformation of the exocyclic N—C bond within the molecule.

  9. 1,3,5-Tri-p-tolylpentane-1,5-diol

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    A. Thiruvalluvar

    2014-02-01

    Full Text Available In the title compound, C26H30O2, the central benzene ring forms dihedral angles of 14.85 (15 and 28.17 (14° with the terminal benzene rings. The dihedral angle between the terminal benzene rings is 32.14 (13°. The crystal packing exhibits two strong intermolecular O—H...O hydrogen bonds, forming directed four-membered co-operative rings. A region of disordered electron density, most probably disordered ethyl acetate solvent molecules, occupying voids of ca 519 Å3 for an electron count of 59, was treated using the SQUEEZE routine in PLATON [Spek (2009. Acta Cryst. D65, 148–155]. Their formula mass and unit-cell characteristics were not taken into account during refinement. The structure was refined as an inversion twin [absolute structure parameter = −0.3 (4].

  10. (E-1-(4-Aminophenyl-3-(naphthalen-2-ylprop-2-en-1-one

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    Thawanrat Kobkeatthawin

    2011-05-01

    Full Text Available The molecule of the title chalcone derivative, C19H15NO, exists in a trans configuration with respect to the C=C double bond. The molecule is slightly twisted with a dihedral angle of 6.12 (12° between the benzene ring and the naphthalene ring system. The prop-2-en-1-one bridge is nearly planar, with an r.m.s. deviation of 0.0194 (2, and makes dihedral angles of 8.05 (19 and 11.47 (18° with the benzene ring and the naphthalene ring system, respectively. In the crystal, molecules are linked by N—H...O hydrogen bonds into chains along the b axis. Weak N—H...π and C—H...π interactions and a short N...O contact [2.974 (4 Å] are also observed.

  11. 3-(4-Fluorobenzoyl-4-(4-fluorophenyl-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile

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    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.

  12. Relation between photochromic properties and molecular structures in salicylideneaniline crystals.

    Science.gov (United States)

    Johmoto, Kohei; Ishida, Takashi; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji

    2012-06-01

    The crystal structures of the salicylideneaniline derivatives N-salicylidene-4-tert-butyl-aniline (1), N-3,5-di-tert-butyl-salicylidene-3-methoxyaniline (2), N-3,5-di-tert-butyl-salicylidene-3-bromoaniline (3), N-3,5-di-tert-butyl-salicylidene-3-chloroaniline (4), N-3,5-di-tert-butyl-salicylidene-4-bromoaniline (5), N-3,5-di-tert-butyl-salicylidene-aniline (6), N-3,5-di-tert-butyl-salicylidene-4-carboxyaniline (7) and N-salicylidene-2-chloroaniline (8) were analyzed by X-ray diffraction analysis at ambient temperature to investigate the relationship between their photochromic properties and molecular structures. A clear correlation between photochromism and the dihedral angle of the two benzene rings in the salicylideneaniline derivatives was observed. Crystals with dihedral angles less than 20° were non-photochromic, whereas those with dihedral angles greater than 30° were photochromic. Crystals with dihedral angles between 20 and 30° could be either photochromic or non-photochromic. Inhibition of the pedal motion by intra- or intermolecular steric hindrance, however, can result in non-photochromic behaviour even if the dihedral angle is larger than 30°.

  13. 2-Methoxy-4,6-diphenylnicotinonitrile

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    Joel T. Mague

    2014-02-01

    Full Text Available In the title compound, C19H14N2O, the phenyl rings form dihedral angles of 10.90 (10 and 42.14 (6° with pyridine ring and an angle of 35.7 (2° with each other. The orientation of the methoxy group is defined by the C—O—C—N torsion angle of 4.9 (2°.

  14. Crystal structures of salen-type ligands 2-[(1E-({1-(3-chlorophenyl-2-[(E-(2-hydroxybenzylideneamino]propyl}iminomethyl]phenol and 2-[(1E-({1-(4-chlorophenyl-2-[(E-(2-hydroxybenzylideneamino]propyl}iminomethyl]phenol

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    A. Gayathri

    2017-12-01

    Full Text Available The title compounds, C23H21ClN2O2, differ from each other only by the position of the Cl atom on the corresponding benzene ring: meta relative to the central sp3 C atom for (I and para for (II. In (I, the hydroxyphenyl rings are almost parallel, the dihedral angle between the mean planes being 9.2 (2°, but in (II, the relative position of the ring is different, characterized by a dihedral angle of 48.5 (1°. Compound (I features intramolecular O—H...N and intermolecular C—H...O hydrogen bonds, while in (II, intramolecular O—H...N, C—H...N hydrogen bonds and weak intermolecular C—H...π interactions are observed. Compound (I was refined as an inversion twin.

  15. {2-[(4-Nitrobenzylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl}(phenylmethanone

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    Manpreet Kaur

    2014-06-01

    Full Text Available In the title compound, C22H18N2O3S, disorder is found in the benzoyl group (A and B, as well as for four C atoms of the cyclohexene ring. Two orientations were modeled in a 0.583 (5:0.417 (5 ratio. The cyclohexene ring is in a distorted chair conformation. The dihedral angles between the mean plane of the thiophene ring and the 4-nitrobenzene and phenyl rings are 30.9 (8 and 64.8 (3 (A and 62.4 (7° (B. The mean planes of the 4-nitrobenzene and the phenyl rings are almost perpendicular to each other, with dihedral angles of 85.4 (1 (A and 83.9 (8° (B. An extensive array of weak C—H...O interactions consolidate molecules into a three-dimensional architecture, forming chains along [001] and [010] and layers parallel to (011.

  16. 2,3-Dibromo-3-(2-bromophenyl-1-(3-phenylsydnon-4-ylpropan-1-one

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    Balakrishna Kalluraya

    2010-12-01

    Full Text Available In the title compound [systematic name: 2,3-dibromo-3-(2-bromophenyl-1-(5-oxido-3-phenyl-1,2,3-oxadiazol-3-ium-4-ylpropan-1-one], C17H11Br3N2O3, the oxadiazole ring is essentially planar, with a maximum deviation of 0.003 (1 Å. The –CHBr–CHBr– chain and bromophenyl ring are disordered over two sets of sites with a refined occupany ratio of 0.756 (5:0.244 (5. The central oxadiazole ring makes dihedral angles of 54.07 (11 and 13.76 (18° with the attached phenyl and the major component of the bromo-substituted benzene rings, respectively. The dihedral angle between the major and minor components of the bromophenyl rings is 13.4 (5°. In the crystal structure, molecules are connected by C—H...O hydrogen bonds, forming [010] ribbons.

  17. N-(2-Chlorophenyl-2-methylbenzamide

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    B. Thimme Gowda

    2008-08-01

    Full Text Available In the structure of the title compound (N2CP2MBA, C14H12ClNO, the conformations of the N—H and C=O bonds are trans to each other. Furthermore, the conformation of the N—H bond is syn to the ortho-chloro group in the aniline ring and the C=O bond is syn to the ortho-methyl substituent in the benzoyl ring, similar to what is observed in 2-chloro-N-(2-chlorophenylbenzamide and 2-methyl-N-phenylbenzamide. The amide group makes almost the same dihedral angles of 41.2 (14 and 42.2 (13° with the aniline and benzoyl rings, respectively, while the dihedral angle between the benzoyl and aniline rings is only 7.4 (3°. The molecules in N2CP2MBA are packed into chains through N—H...O hydrogen bonds.

  18. 3-Fluoro-N-(p-tolylbenzamide

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    Aamer Saeed

    2008-11-01

    Full Text Available In the crystal structure of the title compound, C14H12FNO, the amide –NHCO– mean plane makes dihedral angles of 28.6 (2 and 37.5 (2° with the mean planes through the fluorobenzene and methylbenzene units, respectively. The dihedral angle between the two benzene ring mean planes is 65.69 (10°. In the crystal structure, molecules are linked through N—H...O hydrogen bonds and stack along the b axis.

  19. Automorphic Lie algebras with dihedral symmetry

    International Nuclear Information System (INIS)

    Knibbeler, V; Lombardo, S; A Sanders, J

    2014-01-01

    The concept of automorphic Lie algebras arises in the context of reduction groups introduced in the early 1980s in the field of integrable systems. automorphic Lie algebras are obtained by imposing a discrete group symmetry on a current algebra of Krichever–Novikov type. Past work shows remarkable uniformity between algebras associated to different reduction groups. For example, if the base Lie algebra is sl 2 (C) and the poles of the automorphic Lie algebra are restricted to an exceptional orbit of the symmetry group, changing the reduction group does not affect the Lie algebra structure. In this research we fix the reduction group to be the dihedral group and vary the orbit of poles as well as the group action on the base Lie algebra. We find a uniform description of automorphic Lie algebras with dihedral symmetry, valid for poles at exceptional and generic orbits. (paper)

  20. 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].

  1. 2-Ethoxy-4-(4-methylphenyl-6-phenylpyridine-3-carbonitrile

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    Shaaban K. Mohamed

    2012-08-01

    Full Text Available The title compound, C21H18N2O, crystallized with two independent molecules (A and B in the asymmetric unit. In molecule A, the central pyridine ring forms dihedral angles of 14.55 (13 and 39.14 (12° with the terminal phenyl and benzene rings, respectively. The latter rings make a dihedral angle of 33.06 (13° with each other. The corresponding values for molecule B are 26.86 (13, 41.82 (12 and 38.99 (13°, respectively. In the crystal, the B molecules are linked via a pair of weak C—H...N hydrogen bonds, forming inversion dimers. In addition, C—H...π interactions and π–π [centroid–centroid distances = 3.5056 (16 and 3.8569 (17 Å] stacking interactions are observed.

  2. (4′-Acetyloxy-1,3,1′-trioxo-1,3,4,4a,4b,5,6,7,9,9a-decahydrospiro[indene-2,9′-pyrano[4,3-a]pyrrolizin]-3′-ylmethyl acetate

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    S. Lakshmi

    2013-12-01

    Full Text Available In the title compound, C23H23NO8, the dihedral angle between the five- and six-membered rings of the indene-dione moiety is 3.09 (13°. The mean plane of the five-membered ring (which has a flat envelope conformation with the spiro C atom as the flap is inclined to the mean plane of the central five-membered ring of the pyrrolizine unit by 76.48 (12°. This central ring has a twist conformation on the N—C(spiro bond. The outer ring of the pyrrolizine unit has an envelope conformation with the N atom as the flap. The mean planes of these two fused rings are inclined to one another by 65.28 (15°. The pyran ring has a screw-boat conformation and its mean plane makes a dihedral angle of 29.50 (11° with the mean plane of the central five-membered ring of the pyrrolizine unit. In the crystal, molecules are linked via C—H...O hydrogen bonds, forming two-dimensional networks lying parallel to the ab plane.

  3. 1,5-Dimethyl-4-(1-methyl-3-oxo-3-phenylprop-1-enylamino-2-phenyl-1H-pyrazol-3(2H-one

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    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.

  4. 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.

  5. trans-Diaquabis[2,5-bis(pyridin-2-yl-1,3,4-thiadiazole]cobalt(II bis(tetrafluoridoborate

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    Fouad Bentiss

    2011-07-01

    Full Text Available The bidentate 1,3,4-thiadiazole ligand substituted by two 2-pyridyl rings (denoted L has been found to produce the new monomeric title complex, [Co(C12H8N4S2(H2O2](BF42. The thiadiazole and pyridyl rings surrounding the Co atom are almost coplanar [dihedral angle = 4.35 (7°]. The mean plane defined by these heterocyclic moieties makes a dihedral angle of 18.72 (6° with the non-coordinated pyridyl ring. The Co2+ cation, located at a crystallographic center of symmetry, is bonded to two ligands and two water molecules in a trans configuration in an octahedral environment. The tetrafluoridoborate ions can be regarded as free anions in the crystal lattice. Nevertheless, they are involved in an infinite two-dimensional network along the [010] and [101] directions of O—H...F hydrogen bonds.

  6. 4,4′-[Thiophene-2,5-diylbis(ethyne-2,1-diyl]dibenzonitrile

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    Kari Rissanen

    2008-04-01

    Full Text Available In the solid state, the title compound, C22H10N2S, forms centrosymmetric dimers by pairs of non-classical C—H...S hydrogen bonds linking approximately coplanar molecules. The benzene ring involved in this interaction makes a dihedral angle of only 7.21 (16° with the thiophene ring, while the other benzene ring is twisted somewhat out of the plane, with a dihedral angle of 39.58 (9°. The hydrogen-bonded dimers stack on top of each other with an interplanar spacing of 3.44 Å. C—H...N hydrogen bonds link together stacks that run in approximately perpendicular directions. Each molecule thus interacts with 12 adjacent molecules, five of them approaching closer than the sum of the van der Waals radii for the relevant atoms. Optimization of the inter-stack contacts contributes to the non-planarity of the molecule.

  7. 5,11-Ditosyl-5H,11H-dibenzo[b,f][1,5]diazocine-6,12-dione acetic acid hemisolvate

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    Najat Abbassi

    2013-04-01

    Full Text Available The molecular structure of the title compound, C28H22N2O6S2·0.5CH3COOH, is built up from three fused rings, two six and one eight membered. The eight-membered ring shows a boat conformation and the dihedral angle between the two benzene groups attached thereto is 66.43 (11°, resulting in a V-shaped geometry. Two tosyl substituents are bound to the N atoms. The planes through the tolyl rings are roughly perpendicular, as indicated by the dihedral angle of 82.44 (12°. In the crystal, the molecule and its inversion-related symmetry-equivalent are linked to the acetic acid solvent molecule by non-classical O—H...O and C—H...O hydrogen bonds. Two half-occupied acetic acid solvent molecules are disordered at the same site and linked by a center of symmetry.

  8. Lorentz angle studies for the SLD endcap Cerenkov Ring Imaging Detector

    International Nuclear Information System (INIS)

    Coyle, P.; Cavalli-Sforza, M.; Coyne, D.

    1987-11-01

    The design of the endcap Cerenkov Ring Imaging Detectors for SLD requires a detailed understanding of how electrons drift in gases under the influence of crossed electric and magnetic fields. In this report, we present recent measurements of Lorentz angles and drift velocities in gases suitable for the endcap CRID photon detectors. We compare these measurements to predictions from a theoretical model; good agreement is observed. Based on our results we present a design for detectors operating in a 0.6 Tesla transverse magnetic field. 14 refs., 10 figs., 4 tabs

  9. 3-[4-(Dimethylaminophenyl]-1-(4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-ylprop-2-en-1-one

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    Moha Berraho

    2011-01-01

    Full Text Available The title compound, C23H31NO, was semisynthesized from isocostic acid, isolated from the aerial part of Inula Viscosa (L Aiton [or Dittrichia Viscosa (L Greuter]. The cyclohexene ring has a half-chair conformation, whereas the cyclohexane ring displays a chair conformation. The dihedral angle between the latter ring and its substituent is 83.6 (7°.

  10. 2-Methyl-N-(4-methylbenzoylbenzenesulfonamide

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    B. Thimme Gowda

    2010-04-01

    Full Text Available The asymmetric unit of the title compound, C15H15NO3S, contains two independent molecules. The conformations of the N—C bonds in the C—SO2—NH—C(O segments have gauche torsions with respect to the SO bonds. Further, the molecules are twisted at the S atoms with torsion angles of −53.1 (2 and 61.2 (2° in the two molecules. The dihedral angles between the sulfonyl benzene rings and the —SO2—NH—C—O segments are 86.0 (1 and 87.9 (1°. Furthermore, the dihedral angles between the sulfonyl and the benzoyl benzene rings are 88.1 (1 and 83.5 (1° in the two molecules. In the crystal, molecules are linked by N—H...O(S hydrogen bonds.

  11. 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.

  12. Crystal structure of (E-1-(4′-methoxy-[1,1′-biphenyl]-4-yl-3-(3-nitrophenylprop-2-en-1-one

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    T. Vidhyasagar

    2015-01-01

    Full Text Available The title compound, C22H17NO4, crystallizes with two independent molecules (A and B in the asymmetric unit. Each molecule exists as an E isomer with C—C=C—C torsion angles of −175.69 (17 and −178.41 (17° in A and B, respectively. In molecule A, the planes of the terminal benzene rings are twisted by an angle of 26.67 (10°, while the biphenyl unit is non-planar, the dihedral angle between the rings being 30.81 (10°. The dihedral angle between the nitrophenyl ring and the inner phenyl ring is 6.50 (9°. The corresponding values in molecule B are 60.61 (9, 31.07 (8 and 31.05 (9°. In the crystal, molecules are arranged in a head-to-head manner, with the 3-nitrophenyl groups nearly parallel to one another. The A and B molecules are linked to one another via C—H...O hydrogen bonds, forming chains lying parallel to (-320 and enclosing R22(10 and R22(12 ring motifs. The methoxy group in both molecules is positionally disordered with a refined occupancy ratio of 0.979 (4:0.021 (4 for molecule A and 0.55 (4:0.45 (4 for molecule B.

  13. Crystal structures of 2,2′-bipyridin-1-ium 1,1,3,3-tetracyano-2-ethoxyprop-2-en-1-ide and bis(2,2′-bipyridin-1-ium 1,1,3,3-tetracyano-2-(dicyanomethylenepropane-1,3-diide

    Directory of Open Access Journals (Sweden)

    Zouaoui Setifi

    2015-05-01

    Full Text Available In 2,2′-bipyridin-1-ium 1,1,3,3-tetracyano-2-ethoxyprop-2-en-1-ide, C10H9N2+·C9H5N4O−, (I, the ethyl group in the anion is disordered over two sets of atomic sites with occupancies 0.634 (9 and 0.366 (9, and the dihedral angle between the ring planes in the cation is 2.11 (7°. The two independent C(CN2 groups in the anion make dihedral angles of 10.60 (6 and 12.44 (4° with the central propenide unit, and the bond distances in the anion provide evidence for extensive electronic delocalization. In bis(2,2′-bipyridin-1-ium 1,1,3,3-tetracyano-2-(dicyanomethylenepropane-1,3-diide [alternative name bis(2,2′-bipyridin-1-ium tris(dicyanomethylenemethanediide], 2C10H9N2+·C10N62− (II, the dihedral angles between the ring planes in the two independent cations are 7.7 (2 and 10.92 (17°. The anion exhibits approximate C3 symmetry, consistent with extensive electronic delocalization, and the three independent C(CN2 groups make dihedral angles of 23.8 (2, 27.0 (3 and 27.4 (2° with the central plane. The ions in (I are linked by an N—H...N hydrogen bond and the resulting ion pairs are linked by two independent C—H...N hydrogen bonds, forming a ribbon containing alternating R44(18 and R44(26 rings, where both ring types are centrosymmetric. The ions in (II are linked by two independent N—H...N hydrogen bonds and the resulting ion triplets are linked by a C—H...N hydrogen bond, forming a C21(7 chain containing anions and only one type of cation, with the other cation linked to the chain by a further C—H...N hydrogen bond.

  14. 2-Dichloromethyl-N-ethyl-5-(1-phenylsilolan-1-ylcyclopent-3-enecarboxamide

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    Han Xiao

    2013-10-01

    Full Text Available In the title compound, C19H25Cl2NOSi, the NH group and the carbonyl O atom of the amide fragment are involved in an intermolecular N—H...O hydrogen bond forming chains of molecules. The plane of the benzene ring forms a dihedral angle of 50.5 (2° with respect to the silolane ring and an angle of 49.74 (2° with the cyclopentyl moiety.

  15. Ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

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    De-Cai Wang

    2008-11-01

    Full Text Available In the title compound, C16H15F2NO4, the dihedral angle between the three-membered ring and the quinoline ring system is 64.3 (3°. In the crystal structure, intermolecular C—H...O hydrogen bonds link the molecules, forming a column running along [101].

  16. (E,E-6,6′-Dimethoxy-2,2′-[o-phenylenebis(nitrilomethylidyne]diphenol

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    Yong Wang

    2009-04-01

    Full Text Available In the title compound, C22H20N2O4, the central benzene ring forms dihedral angles of 3.2 (2 and 61.1 (1° with the two outer substituted benzene rings. Intramolecular O—H...N hydrogen bonds are formed by both hydroxyl groups.

  17. 1,3-Di-4-pyridylpropane–4,4′-oxydibenzoic acid (1/1

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    Hirofumi Hinode

    2008-12-01

    Full Text Available The hydrothermal reaction of Cd(NO32·4H2O, 1,3-di-4-pyridylpropane (BPP and 4,4′-oxydibenzoic acid (OBA led to the formation of the title compound, C13H14N2·C14H10O5. The asymmetric unit consists of one molecule of OBA and one of BPP. In the OBA molecule, one COOH group is nearly planar with its attached benzene ring [dihedral angle = 0.9 (1°], while the other COOH group is slightly twisted with a dihedral angle of 10.8 (3°. The carboxyl groups form strong intermolecular O—H...N hydrogen bonds with N atoms of the pyridine rings in BPP, linking the molecules into zigzag chains.

  18. 4-Hydroxy-3-methoxybenzaldehyde–nicotinamide (1/1

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    Fiona N.-F. How

    2011-12-01

    Full Text Available In the title compound, C6H6N2O·C8H8O3, an equimolar co-crystal of nicotinamide and vanillin, the aromatic ring and the amide fragment of the nicotinamide molecule make a dihedral angle of 32.6 (2°. The vanillin molecule is almost planar, with an r.m.s. deviation for all non-H atoms of 0.0094 Å. The vaniline and nicotinamide aromatic rings are nearly coplanar, the dihedral angle between them being 3.20 (9°. In the crystal, the two components are linked through N—H...O and O—H...N hydrogen bonds into chains along the a axis. The chains are connected via C—H...O interactions, forming a three-dimensional polymeric structure.

  19. 5,11-Ditosyl-5H,11H-dibenzo[b,f][1,5]diazo­cine-6,12-dione acetic acid hemisolvate

    Science.gov (United States)

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

    2013-01-01

    The mol­ecular structure of the title compound, C28H22N2O6S2·0.5CH3COOH, is built up from three fused rings, two six and one eight membered. The eight-membered ring shows a boat conformation and the dihedral angle between the two benzene groups attached thereto is 66.43 (11)°, resulting in a V-shaped geometry. Two tosyl substituents are bound to the N atoms. The planes through the tolyl rings are roughly perpendicular, as indicated by the dihedral angle of 82.44 (12)°. In the crystal, the mol­ecule and its inversion-related symmetry-equivalent are linked to the acetic acid solvent mol­ecule by non-classical O—H⋯O and C—H⋯O hydrogen bonds. Two half-occupied acetic acid solvent mol­ecules are disordered at the same site and linked by a center of symmetry. PMID:23634138

  20. 5,11-Ditosyl-5H,11H-dibenzo[b,f][1,5]diazo-cine-6,12-dione acetic acid hemisolvate.

    Science.gov (United States)

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

    2013-04-01

    The mol-ecular structure of the title compound, C28H22N2O6S2·0.5CH3COOH, is built up from three fused rings, two six and one eight membered. The eight-membered ring shows a boat conformation and the dihedral angle between the two benzene groups attached thereto is 66.43 (11)°, resulting in a V-shaped geometry. Two tosyl substituents are bound to the N atoms. The planes through the tolyl rings are roughly perpendicular, as indicated by the dihedral angle of 82.44 (12)°. In the crystal, the mol-ecule and its inversion-related symmetry-equivalent are linked to the acetic acid solvent mol-ecule by non-classical O-H⋯O and C-H⋯O hydrogen bonds. Two half-occupied acetic acid solvent mol-ecules are disordered at the same site and linked by a center of symmetry.

  1. Crystal structures of Schiff base derivatives of 1-(3,4,5-trimethoxybenzylidene)thiosemicarbazide and (E)-N′-(3-nitrobenzylidene)isonicotinohydrazide

    Energy Technology Data Exchange (ETDEWEB)

    Dileep, C. S., E-mail: dileep.mmp.phy@gmail.com; Sridhar, M. A. [Department of Studies in Physics, Manasagangotri, University of Mysore, Mysore-570006 (India); Mallesh, L. [Department of Chemistry, JSS College of Arts, Commerce and Science, Ooty Road, Mysore-570025 (India)

    2014-04-24

    The crystal structures of 1-(3,4,5-trimethoxybenzylidene)thiosemicarbazide (1) and N′-(3-nitrobenzylidene) isonicotinohydrazide (2) have been determined by single-crystal X-ray diffraction. In compound 1, the position of C8, O1, O2, O3 atoms are in a distorted trigonal planar geometry. The mean plane of 3,4,5-trimethoxybenzylidene ring forms a dihedral angle of 5.39(14)° with the mean plane of thiosemicarbazide group. In the structure, the molecular packing is stabilized by intermolecular N–H with diaresisN, O–H with diaresisS and intramolecular C–H with diaresisO hydrogen bonds. In compound 2, the position of C8 atom and N1 atom are in a distorted trigonal planar geometry. The mean plane of phenyl ring forms a dihedral angle of 8.09° with that of the pyridine ring. In the structure, the molecular packing is stabilized by intermolecular N–H with diaresisN and intramolecular C–H with diaresisO hydrogen bonds.

  2. 3,4-Dimethoxy-N-(4-nitrobenzylideneaniline

    Directory of Open Access Journals (Sweden)

    Aliasghar Jarrahpour

    2008-11-01

    Full Text Available In the title molecule, C15H14N2O4, the dihedral angle between the two benzene rings is 29.52 (8°. The nitro and two methoxy substituents are almost coplanar with their respective benzene rings. The crystal structure is stabilized by intermolecular C—H...O interactions.

  3. 2-Isopropyl-5-methylcyclohexyl quinoline-2-carboxylate

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    E. Fazal

    2014-01-01

    Full Text Available In the title compound, C20H25NO2, the cyclohexyl ring adopts a slightly disordered chair conformation. The dihedral angle between the mean planes of the quinoline ring and the carboxylate group is 22.2 (6°. In the crystal, weak C—H...N interactions make chains along [010].

  4. 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.

  5. 4-Methoxy-3-nitrobiphenyl

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    Xuqiang Chao

    2012-01-01

    Full Text Available In the title compound, C13H11NO3, the dihedral angle between the two benzene rings is 36.69 (2° and the nitro and methyoxy groups are oriented at 29.12 (14 and 2.14 (12° with respect to the benzene ring to which they are bonded.

  6. 4,5-Bis(4-methoxyphenoxyphthalonitrile

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    Tianyou Peng

    2010-10-01

    Full Text Available The title compound, C22H16N2O4, was obtained unintentionally as the product of an attempted synthesis of a new phthalocyanine. The dihedral angles formed by the central benzene ring with the aromatic rings of the methoxyphenoxy groups are 85.39 (5 and 64.19 (5°.

  7. (E-4-Chloro-N-(2,4,6-trimethylbenzylideneaniline

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    Ying Guo

    2011-08-01

    Full Text Available In the title compound, C16H16ClN, the dihedral angle between the benzene rings is 24.61 (13°. In the crystal, only van der Waals interactions occur between neighbouring molecules.

  8. 5-Bromo-2-[5-(4-nitrophenyl-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]pyrimidine

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    B. Kalluraya

    2009-12-01

    Full Text Available In the title pyrazoline compound, C19H14BrN5O2, the essentially planar pyrazoline and pyrimidine rings [maximum deviations = 0.013 (1 and 0.009 (1 Å, respectively] are inclined slightly to one another, making a dihedral angle of 10.81 (10°. The nitrobenzene unit is almost perpendicular to the attached pyrazoline ring, as indicated by the dihedral angle of 84.61 (8°. In the crystal structure, intermolecular C—H...N contacts link the molecules into dimers in an antiparallel manner. These dimers are further linked into one-dimensional chains along the b axis via C—H...O contacts. The crystal structure is consolidated by three different intermolecular π–π interactions [range of centroid–centroid distances = 3.5160 (11–3.6912 (11 Å].

  9. Ethyl 2-{3-[(2-chloro-1,3-thiazol-5-ylmethyl]-4-nitroimino-1,3,5-triazinan-1-yl}acetate

    Directory of Open Access Journals (Sweden)

    Chuan-wen Sun

    2010-06-01

    Full Text Available In the title compound, C11H15ClN6O4S, which belongs to the neonicotinoid class of insecticidally active heterocyclic compounds, the six-membered triazine ring adopts an opened envolope conformation. The planar nitro imine group [dihedral angle between nitro and imine groups = 1.07 (7°] and the thiazole ring are oriented at a dihedral angle of 69.62 (8°. A classical intramolecular N—H...O hydrogen bond is found in the molecular structure. Moreover, one classical intermolecular N—H...N and four non-classical C—H...O and C—H...N hydrogen bonds are also present in the crystal structure. Besides intermolecular hydrogen bonds, the Cl atom forms an intermolecular short contact [3.020 (2 Å] with one of the nitro O atoms.

  10. Crystal structure of 3-benzamido-1-(4-nitrobenzylquinolinium trifluoromethanesulfonate

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    Mariana Nicolas-Gomez

    2016-05-01

    Full Text Available In the title compound, C23H18N3O3+·CF3SO3−, the asymmetric unit contains two crystallographically independent organic cations with similar conformations. Each cation shows a moderate distortion between the planes of the amide groups and the quinolinium rings with dihedral angles of 14.90 (2 and 31.66 (2°. The quinolinium and phenyl rings are slightly twisted with respect to each other at dihedral angles of 6.99 (4 and 8.54 (4°. The trifluoromethanesulfonate anions are linked to the organic cations via N—H...O hydrogen-bonding interactions involving the NH amide groups. In the crystal, the organic cations are linked by weak C—H...O(nitro group interactions into supramolecular chains propagating along the b-axis direction.

  11. 5-(5-Bromo-2-methoxyphenyl-2-fluoropyridine

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    Muhammad Adeel

    2012-09-01

    Full Text Available In the title compound, C12H9BrFNO, the dihedral angle between the aromatic rings is 51.39 (5°; the C atom of the methoxy group is close to being coplanar with its attached ring (r.m.s. deviation = 0.0172 Å] and is oriented away from the pyridine ring. In the crystal, molecules interact by van der Waals forces.

  12. Thermal degradation kinetics and solid state, temperature ...

    Indian Academy of Sciences (India)

    WINTEC

    proceeds due to the oxidation of sulphur atom in the ring to sulphoxide, for the .... grain boundaries etc. Electrical properties ... The spatial orientation in phenothiazine ... atom points outside with respect to the dihedral angle. The two forms are ...

  13. N-(2,6-Dichlorophenyl-4-methylbenzamide

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    Vinola Z. Rodrigues

    2011-08-01

    Full Text Available In the title compound, C14H11Cl2NO, the two aromatic rings are nearly orthogonal to each other [dihedral angle 79.7 (1°], while the central amide core –NH—C(=O– is nearly coplanar with the benzoyl ring [N—C—C—C torsion angles = −5.5 (3 and 1772. (2°]. In the crystal, intermolecular N—H...O hydrogen bonds link the molecules into C(4 chains propagating in [001].

  14. Measurement of small-angle antiproton-proton and proton-proton elastic scattering at the CERN intersecting storage rings

    NARCIS (Netherlands)

    Amos, N.; Block, M.M.; Bobbink, G.J.; Botje, M.A.J.; Favart, D.; Leroy, C.; Linde, F.; Lipnik, P.; Matheys, J-P.; Miller, D.

    1985-01-01

    Antiproton-proton and proton-proton small-angle elastic scattering was measured for centre-of-mass energies at the CERN Intersectung Storage Rings. In addition, proton-proton elastic scattering was measured at . Using the optical theorem, total cross sections are obtained with an accuracy of about

  15. 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°.

  16. 5-Bromo-4-(3,4-dimethoxyphenylthiazol-2-amine

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    Hazem A. Ghabbour

    2012-06-01

    Full Text Available In the title compound, C11H11BrN2O2S, the thiazole ring makes a dihedral angle of 53.16 (11° with the adjacent benzene ring. The two methoxy groups are slightly twisted from the attached benzene ring with C—O—C—C torsion angles of −9.2 (3 and −5.5 (3°. In the crystal, molecules are linked by a pair of N—H...N hydrogen bonds into an inversion dimer with an R22(8 ring motif. The dimers are further connected by N—H...O hydrogen bonds into a tape along [-110].

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

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    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.

  18. 1-(3-Fluorophenyl-3-(4-nitrophenylurea

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    Mu-Sen Lin

    2012-07-01

    Full Text Available In the title compound, C13H10FN3O3, the dihedral angle between the fluorophenyl and nitrophenyl ring planes is 6.51 (9°. The crystal structure features N—H...O hydrogen bonds.

  19. 9-Butyl-9H-carbazole

    Directory of Open Access Journals (Sweden)

    2009-03-01

    Full Text Available The title compound, C16H17N, is a carbazole derivative that has been designed and synthesized as a potential organic electronic device, such as an OLED. The tricyclic aromatic ring system is essentially planar, the two outer rings making a dihedral angle of 4.8 (1°. No classical hydrogen bonds are observed in the crystal structure.

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

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    Feng-Yu Bao

    2009-09-01

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

  1. 2-Benzyl-6-chloro-1-(4-methylphenyl-1H-indole-3-carbonitrile

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    Qiao Yan

    2011-12-01

    Full Text Available In the title compound, C23H17ClN2, the dihedral angle between the indole ring and the attached tolyl ring is 86.97 (8°. Weak C—H...N(nitrile hydrogen bonding, and C—H...π(aromatic and short Cl...π(aromatic [3.628 (1 Å] interactions consolidate the crystal packing.

  2. (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.

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

    Directory of Open Access Journals (Sweden)

    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.

  4. Phenyl N-phenylcarbamate

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    Durre Shahwar

    2009-06-01

    Full Text Available In the title compound, C13H11NO2, the aromatic rings are oriented at a dihedral angle of 42.52 (12°. The crystal structure is stabilized by intermolecular N—H...O hydrogen bonds, which form infinite one-dimensional polymeric chains extending along the a axis. C—H...π interactions between the aromatic rings are also present.

  5. N,N′-Bis(2-thienylmethylenebenzene-1,4-diamine

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    Nai-Wei Dong

    2009-09-01

    Full Text Available The Schiff base, C16H12N2S2, has been synthesized by refluxing an ethanolic solution of thiophene-2-carbaldehyde and benzene-1,4-diamine. The center of the benzene ring is located on a crystallographic center of inversion. The dihedral angle between the benzene and thiophene rings is 63.6 (1°.

  6. (1S,1′S,2′R,4a'S,9a'S,9b'R-1′-Acetyloxy-2,4′-dioxo-2′,4′,4a',7′,8′,9′,9a',9b'-octahydro-1′H,2H-spiro[acenaphthylene-1,5′-pyrano[4,3-a]pyrrolizin]-2′-ylmethyl acetate

    Directory of Open Access Journals (Sweden)

    S. Santhiya

    2013-11-01

    Full Text Available In the title compound C26H25NO7, the mean plane through the lactone-substituted ring of the pyrrolizidine moiety forms dihedral angles of 78.46 (6 and 58.28 (8° with the acenaphthylene moiety and the sugar based-lactone ring, respectively. The sum of the angles at the the N atom of the pyrrolizidine ring (335.0° is in accordance with sp3 hybridization. Some atoms of the acetate group are disordered and were refined using a split model [occupancy ratio 0.673 (10:0.327 (10].

  7. CACA-TOCSY with alternate {sup 13}C-{sup 12}C labeling: a {sup 13}C{sup {alpha}} direct detection experiment for mainchain resonance assignment, dihedral angle information, and amino acid type identification

    Energy Technology Data Exchange (ETDEWEB)

    Takeuchi, Koh [National Institute of Advanced Industrial Science and Technology (AIST), Biomedicinal Information Research Center (BIRC) (Japan); Frueh, Dominique P.; Sun, Zhen-Yu J.; Hiller, Sebastian; Wagner, Gerhard, E-mail: gerhard_wagner@hms.harvard.ed [Harvard Medical School, Department of Biological Chemistry and Molecular Pharmacology (United States)

    2010-05-15

    We present a {sup 13}C direct detection CACA-TOCSY experiment for samples with alternate {sup 13}C-{sup 12}C labeling. It provides inter-residue correlations between {sup 13}C{sup {alpha}} resonances of residue i and adjacent C{sup {alpha}s} at positions i - 1 and i + 1. Furthermore, longer mixing times yield correlations to C{sup {alpha}} nuclei separated by more than one residue. The experiment also provides C{sup {alpha}}-to-side chain correlations, some amino acid type identifications and estimates for {psi} dihedral angles. The power of the experiment derives from the alternate {sup 13}C-{sup 12}C labeling with [1,3-{sup 13}C] glycerol or [2-{sup 13}C] glycerol, which allows utilizing the small scalar {sup 3}J{sub CC} couplings that are masked by strong {sup 1}J{sub CC} couplings in uniformly {sup 13}C labeled samples.

  8. 5′-Methylsulfanyl-4′-oxo-7′-phenyl-3′,4′-dihydro-1′H-spiro[cyclohexane-1,2′-quinazoline]-8′-carbonitrile dimethylformamide monosolvate

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    Xuan Liu

    2011-08-01

    Full Text Available In the title compound, C21H21N3OS·C3H7NO, the carbonitrile molecule is built up of two fused six-membered rings and one six-membered ring linked through a spiro C atom. The 1,3-diaza ring adopts an envelope conformation and the cyclohexane ring adopts a chair conformation. The dihedral angle between the aromatic rings is 46.7 (3°. In the crystal, the components are linked by N—H...O hydrogen bonds.

  9. (2E-3-(6-Chloro-2-methoxyquinolin-3-yl-1-(2-methyl-4-phenylquinolin-3-ylprop-2-en-1-one acetone monosolvate

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    Edward R. T. Tiekink

    2013-08-01

    Full Text Available In the title solvate, C29H21ClN2O2·C3H6O, a prop-2-en-1-one bridge links two quinolinyl residues; the latter are almost perpendicular [dihedral angle = 78.27 (6°]. The dihedral angle between the quinonyl ring system and its pendant phenyl group is 59.78 (8°. A small twist in the bridging prop-2-en-1-one group is noted [O=C—C=C torsion angle = −10.6 (3°]. In the crystal, a three-dimensional architecture arises as a result of C—H...O and π–π stacking [centroid–centroid distances = 3.5504 (12–3.6623 (12 Å].

  10. 2,3-Bis[(3-methylbiphenyl-4-ylimino]butane

    Directory of Open Access Journals (Sweden)

    Jingjing Chen

    2014-04-01

    Full Text Available The title compound, C30H28N2, is a product of the condensation reaction of 2-methyl-4-phenylaniline and butane-2,3-dione. The molecule lies on a crystallographic inversion centre. The C=N bond has an E conformation. The dihedral angle between the two benzene rings of the 4-phenyl-2-methylphenyl group is 29.19 (76°. The 1,4-diazabutadiene plane makes an angle of 70.1 (10° with the N-bonded methylphenyl ring and an angle of 81.08 (97° with the terminal phenyl group.

  11. 2-Fluoro-5-(4-fluorophenylpyridine

    Directory of Open Access Journals (Sweden)

    Fazal Elahi

    2012-07-01

    Full Text Available In the title compound, C11H7F2N, the fluorobenzene and the 2-fluoropyridine rings are oriented at a dihedral angle of 37.93 (5°. In the crystal, only van der Waals interactions occur.

  12. 2-(Biphenyl-4-ylacetic acid (felbinac

    Directory of Open Access Journals (Sweden)

    Lynne S. Taylor

    2010-10-01

    Full Text Available The structure of the title compound, C14H12O2, displays the expected intermolecular hydrogen bonding of the carboxylic acid groups, forming dimers. The dihedral angle between the two aromatic rings is 27.01 (7°.

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

    Directory of Open Access Journals (Sweden)

    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.

  14. 3-Amino-N′-(2-oxoindolin-3-ylidenebenzohydrazide

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    Rifat Ara Jamal

    2011-08-01

    Full Text Available The title compound, C15H12N4O2, contains two substituted benzohydrazide and indole rings linked via a C=N double bond. The dihedral angle between the benzene ring and the indole ring system is 11.38 (10°. The molecular structure is stabilized by an intramolecular N—H...O hydrogen bond, forming a six-membered ring. The crystal structure is consolidated by intermolecular N—H...O and C—H...O interactions, which result in sheets.

  15. 4-(2,4-Dichlorophenyl-2-(1H-indol-3-yl-6-methoxypyridine-3,5-dicarbonitrile

    Directory of Open Access Journals (Sweden)

    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.

  16. 1-Acetyl-5-ferrocenyl-3-phenyl-2-pyrazoline

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    Orhan Büyükgüngör

    2009-02-01

    Full Text Available In the title compound, [Fe(C5H5(C16H15N2O], the pyrazoline ring and the phenyl ring are nearly coplanar, making a dihedral angle of 6.54 (2°, while the substituted cyclopentadienyl ring is twisted out of the pyrazoline ring plane by 81.32 (1°. The molecules in the crystal structure are held together by weak C—H...O intermolecular hydrogen bonds and two C—H...π interactions.

  17. Crystal structure of (E-4-{2-[4-(allyloxyphenyl]diazenyl}benzoic acid

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    Md. Lutfor Rahman

    2014-12-01

    Full Text Available The title compound, C16H14N2O3, has an E conformation about the azobenzene [—N=N– = 1.2481 (16 Å] linkage. The benzene rings are almost coplanar [dihedral angle = 1.36 (7°]. The O atoms of the carboxylic acid group are disordered over two sets of sites and were refined with an occupancy ratio of 0.5:0.5. The two disordered components of the carboxylic acid group make dihedral angles of 1.5 (14 and 3.8 (12° with the benzene ring to which they are attached. In the crystal, molecules are linked via pairs of O—H...O hydrogen bonds, forming inversion dimers. The dimers are connected via C—H...O hydrogen bonds, forming ribbons lying parallel to [120]. These ribbons are linked via C—H...π interactions, forming slabs parallel to (001.

  18. Crystal structures of 4-methoxy-N-(4-methylphenylbenzenesulfonamide and N-(4-fluorophenyl-4-methoxybenzenesulfonamide

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    Vinola Z. Rodrigues

    2015-11-01

    Full Text Available Crystal structures of two N-(arylarylsulfonamides, namely, 4-methoxy-N-(4-methylphenylbenzenesulfonamide, C14H15NO3S, (I, and N-(4-fluorophenyl-4-methoxybenzenesulfonamide, C13H12FNO3S, (II, were determined and analyzed. In (I, the benzenesulfonamide ring is disordered over two orientations, in a 0.516 (7:0.484 (7 ratio, which are inclined to each other at 28.0 (1°. In (I, the major component of the sulfonyl benzene ring and the aniline ring form a dihedral angle of 63.36 (19°, while in (II, the planes of the two benzene rings form a dihedral angle of 44.26 (13°. In the crystal structure of (I, N—H...O hydrogen bonds form infinite C(4 chains extended in [010], and intermolecular C—H...πaryl interactions link these chains into layers parallel to the ab plane. The crystal structure of (II features N—H...O hydrogen bonds forming infinite one dimensional C(4 chains along [001]. Further, a pair of C—H...O intermolecular interactions consolidate the crystal packing of (II into a three-dimensional supramolecular architecture.

  19. 5-(4-Bromophenyl-2-(3,4-methylenedioxyphenyl-3-methylsulfanyl-1-benzofuran

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    Hong Dae Choi

    2009-10-01

    Full Text Available The title compound, C22H15BrO3S, crystallizes with four molecules in the asymmetric unit. The 4-bromophenyl rings are rotated out of the benzofuran planes, with dihedral angles for the four molecules of 20.8 (2, 17.8 (2, 23.5 (4 and 23.9 (4°. The dihedral angles between the 3,4-methylenedioxyphenyl ring and the benzofuran plane are 13.5 (2, 7.1 (2, 18.6 (3 and 14.2 (3° in the four molecules. The crystal structure is stabilized by weak nonclassical intermolecular C—H...O hydrogen bonds. The crystal structure also exhibits intermolecular aromatic π–π interactions between the benzene and furan rings and between the 4-bromophenyl and 3,4-methylenedioxyphenyl rings from molecules of the same type; the centroid–centroid distances are 3.92 (1 and 3.79 (1, 3.91 (1, 3.77 (1 and 3.77 (1, and 3.79 (1 and 3.75 (1Å in the four molecules.

  20. Diaquabis(4-bromobenzoato-κObis(nicotinamide-κN1copper(II

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    Hacali Necefoğlu

    2011-07-01

    Full Text Available The asymmetric unit of the title mononuclear CuII complex, [Cu(C7H4BrO22(C6H6N2O2(H2O2], contains one half-molecule, the CuII atom being located on an inversion center. The unit cell contains two nicotinamide (NA, two 4-bromobenzoate (PBB ligands and two coordinated water molecules. The four O atoms in the equatorial plane around the CuII ion form a slightly distorted square-planar arrangement, while the slightly distorted octahedral coordination is completed by the two N atoms of the NA ligands in the axial positions. The dihedral angle between the carboxylate group and the adjacent benzene ring is 22.17 (16°, while the pyridine ring and the benzene ring are oriented at a dihedral angle of 82.80 (6°. In the crystal, N—H...O, O—H...O and C—H...O hydrogen bonds link the molecules into a three-dimensional network. A weak C—H...π interaction is also observed.

  1. Crystal structure of 4-(4-chlorophenyl-6-(morpholin-4-ylpyridazin-3(2H-one

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    Abdullah Aydın

    2015-08-01

    Full Text Available In the title compound, C14H14ClN3O2, the morpholine ring adopts a chair conformation, with the exocyclic N—C bond in an equatorial orientation. The 1,6-dihydropyridazine ring is essentially planar, with a maximum deviation of 0.014 (1 Å, and forms a dihedral angle of 40.16 (7° with the plane of the benzene ring. In the crystal, pairs of centrosymmetrically related molecules are linked into dimers via N—H...O hydrogen bonds, forming R22(8 ring motifs. The dimers are connected via C—H...O and C—H...Cl hydrogen bonds, forming a three-dimensional network. Aromatic π–π stacking interactions [centroid–centroid distance = 3.6665 (9 Å] are also observed. Semi-empirical molecular orbital calculations were carried out using the AM1 method. The calculated dihedral angles between the pyridizine and benzene rings and between the pyridizine and morpholine (all atoms rings are 34.49 and 76.96°, respectively·The corresponding values obtained from the X-ray structure determination are 40.16 (7 and 12.97 (9°, respectively. The morpholine ring of the title compound in the calculated gas-phase seems to have a quite different orientation compared to that indicated by the X-ray structure determination.

  2. Integral pentavalent Cayley graphs on abelian or dihedral groups

    Indian Academy of Sciences (India)

    MOHSEN GHASEMI

    ghasemi@urmia.ac.ir. MS received 8 July 2015; revised 10 July 2016. Abstract. A graph is called integral, if all of its eigenvalues are integers. In this paper, we give some results about integral pentavalent Cayley graphs on abelian or dihedral.

  3. 5-Bromo-3-(4-chlorophenylsulfinyl-2-methyl-1-benzofuran

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    Hong Dae Choi

    2010-11-01

    Full Text Available In the title compound, C15H10BrClO2S, the 4-chlorophenyl ring is oriented approximately perpendicular to the mean plane of the benzofuran ring [dihedral angle = 89.55 (9°]. In the crystal, molecules are linked through weak intermolecular C—H...O hydrogen bonds and and a Br...Br contact [3.783 (3 Å].

  4. 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].

  5. Ethyl 2-[4-(benzyloxyanilino]-4-oxo-4,5-dihydrofuran-3-carboxylate

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    S. Sriman Narayanan

    2008-12-01

    Full Text Available In the title compound, C20H19NO5, the dihydrofuran ring is almost planar [maximum deviation of 0.021 (2°] and makes dihedral angles of 28.1 (7 and 54.5 (5° with the benzyl and phenylamino rings, respectively. The molecular packing is stabilized by intramolecular N—H...O hydrogen bonds and intermolecular C—H...O interactions.

  6. 2-[3-(4-Methoxyphenyl-1-phenyl-1H-pyrazol-5-yl]phenol

    Directory of Open Access Journals (Sweden)

    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.

  7. 1,1′-Bicyclohexyl-1,1′-diyl 2,2′-bipyridine-3,3′-dicarboxylate

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    Hoong-Kun Fun

    2012-06-01

    Full Text Available The title compound, C24H26N2O4, lies about a crystallographic twofold rotation axis. The cyclohexane rings adopts a chair conformation. The two pyridine rings form a dihedral angle of 41.02 (4°. In the crystal, molecules are linked via C—H...O and C—H...N hydrogen bonds into a layer parallel to the bc plane.

  8. 1,3-Bis(4-tert-butylphenyl-4-nitrobutan-1-one

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    Dong-Yin Ren

    2011-06-01

    Full Text Available In the crystal structure of the title compound, C24H31NO3, molecules are connected via C—H...O intermolecular hydrogen bonds, forming dimers. The benzene rings are oriented at a dihedral angle of 29.8 (1°.

  9. Crystal structure of 1-{4-hydroxy-3-[(pyrrolidin-1-ylmethyl]phenyl}-3-phenylprop-2-en-1-one

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    Abdullah Aydın

    2016-05-01

    Full Text Available In the title compound, C20H21NO2, the pyrrolidine ring adopts an envelope conformation with the N atom at the flap position. The central benzene ring makes dihedral angles of 21.39 (10 and 80.10 (15° with the phenyl ring and the mean plane of the pyrrolidine ring, respectively. The molecular conformation is stabilized by an intramolecular O—H...N hydrogen bond, which closes an S(6 ring. A weak C—H...π interaction is observed in the crystal.

  10. 7-Fluoro-4-oxochromene-3-carbaldehyde

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    Mohammad Asad

    2011-04-01

    Full Text Available In the title compound, C10H5FO3, the chromenone ring is essentially planar, with a maximum deviation of 0.039 (1 Å. The dihedral angle between the fluoro-subsituted benzene ring and the pyran ring is 1.92 (4°. In the crystal, molecules are connected via weak intermolecular C—H...O hydrogen bonds, forming supramolecular ribbons along the b axis. These ribbons are stacked down the a axis.

  11. (2-Pyridyl[5-(2-pyridylcarbonyl-2-pyridyl]methanone

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    Zi-jia Wang

    2010-10-01

    Full Text Available In the centrosymmetric title compound, C17H11N3O2, the dihedral angle between the central and pendant pyridyl rings is 50.29 (9°. In the crystal, molecules stack along the a axis by π–π interactions between the pyridine rings with centroid–centroid distances of 3.845 (2 Å. The N atom and one of the C atoms of the central ring are disordered by symmetry.

  12. A small-angle camera for resonant scattering experiments at the storage ring DORIS

    International Nuclear Information System (INIS)

    Stuhrmann, H.B.; Gabriel, A.

    1983-01-01

    Resonant small-angle scattering is measured routinely in the wavelength range of 0.6 to 3.25 A with the instrument X15 at the storage ring DORIS. The monochromatic beam with a vertical offset of 1.22 m is achieved by a double monochromator system with a constant exit slit. The small-angle instrument allows for sample-detector distances between 0.37 and 7.33 m. A multiwire proportional counter with a sensitive area of 200 X 200 mm detects the scattered intensity with a spatial resolution of 2 X 2 mm. Its sensitivity can be adapted to the requirements of the experiment by activating a drift chamber of 8 cm depth at the back end of the detector. The performance of the instrument as a function of the wavelength is described. The energy resolution is about 1 eV at the L 3 absorption edge of caesium, as shown by the resonant scattering of ferritin in 30% CsCl solution. (Auth.)

  13. Crystal structure of 1-[(6-chloropyridin-3-ylsulfonyl]-1,2,3,4-tetrahydroquinoline

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    S. Jeyaseelan

    2015-06-01

    Full Text Available The tetrahydropyridine ring of the quinoline system in the title compound, C14H13ClN2O2S, adopts a half-chair conformation with the bond-angle sum at the N atom being 350.0°. The dihedral angle between the least-squares planes of the two aromatic rings is 50.13 (11°. In the crystal, inversion dimers linked by pairs of C—H...O hydrogen bonds generate R22(10 loops. Additional intermolecular C—H...O hydrogen bonds generate C(7 chains along [100].

  14. (E-1-(1,3-Benzodioxol-5-yl-3-[4-(dimethylaminophenyl]prop-2-en-1-one

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    Karthik Kumara

    2017-01-01

    Full Text Available In the title compound, C18H17NO3, the olefinic double bond adopts an E conformation. The molecule is nearly planar as indicated by the dihedral angle of 3.11 (6° between the benzodioxole and benzene rings. The carbonyl group lies in the plane of the olefinic double bond and the benzodioxole ring. The trans conformation of the C=C double bond in the central enone group is confirmed by the C=C—C—C torsion angle of −177.82 (14°.

  15. (E-1-(3-Bromophenyl-3-(3-fluorophenylprop-2-en-1-one

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    S. Rajendraprasad

    2017-03-01

    Full Text Available In the title compound, C15H10BrFO, the olefinic double bond adopts an E conformation. The molecule is non-planar as seen by the dihedral angle of 48.92 (11° between the bromophenyl and fluorophenyl rings. The carbonyl group is twisted from the plane of the bromophenyl ring and the olefinic double bond. The trans conformation of the C=C double bond in the central enone group is confirmed by the C—C=C—C torsion angle of −165.7 (2°.

  16. Crystal structure of (E-3-(2,4-dimethoxyphenyl-1-(1-hydroxynaphthalen-2-ylprop-2-en-1-one

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    Dongsoo Koh

    2014-09-01

    Full Text Available In the title compound, C21H18O4, the C=C bond of the central enone group adopts an E conformation. The dihedral angle formed by the benzene ring and the naphthalene ring system is 6.60 (2°. The methoxy groups on the benzene ring are essentially coplanar with the ring; the C—C—O—C torsion angles being 1.6 (2 and −177.1 (1°. The hydroxy group attached to the naphthalene ring is involved in an intramolecular O—H...O hydrogen bond. The relative conformation of the two double bonds in the enone group is s-cisoid. In the crystal, weak C—H...O hydrogen bonds link the molecules into chains propagating along [010].

  17. 2-(1H-Imidazol-1-yl)-3-isopropyl-1-benzothieno[3,2-d]pyrimidin-4(3H)-one

    OpenAIRE

    Xu, Sheng-Zhen

    2007-01-01

    In the title compound, C16H14N4OS, the three fused rings of the benzothieno[3,2-d]pyrimidinone unit are essentially coplanar, the maximum deviation from the mean plane being 0.067 (3) Å. The dihedral angle between the mean plane of the fused rings and the imidazole ring is 72.00 (3)°. Offset π–π stacking interactions involving the fused rings are effective in the stabilization of the crystal structure. The centroid–centroid distances between t...

  18. (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.

  19. (4bS,8aS-1-Isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl benzoate

    Directory of Open Access Journals (Sweden)

    Radouane Oubabi

    2014-08-01

    Full Text Available The title compound, C27H34O2, was hemisynthesized through direct benzoylation of the naturally occurring meroterpene totarol. The central fused six-membered ring has a half-chair conformation, whereas the terminal six-membered ring displays a chair conformation. The dihedral angle between the fused benzene ring and the benzoyl benzene ring is 73.05 (14°. The S,S chirality of the molecule is consistent with the synthetic pathway, and confirmed by the refinement of the Flack parameter.

  20. (2E-3-(4-Chlorophenyl-1-(4-hydroxyphenylprop-2-en-1-one

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    Jerry P. Jasinski

    2011-04-01

    Full Text Available In the title compound, C15H11ClO2, the dihedral angle between the mean planes of the chlorobenzene and hydroxybenzene rings is 6.5 (6°. The mean plane of the prop-2-en-1-one group makes an angle of 18.0 (1° with the hydroxyphenyl ring and 11.5 (1° with the chlorophenyl ring. The crystal packing is stabilized by intermolecular O—H...O hydrogen bonds, weak C—H...O, C—H...π and π–π stacking interactions [centroid–centroid distances = 3.7771 (7 and 3.6917 (7 Å].

  1. 4-[(E-({4-[(4-Aminophenylsulfonyl]phenyl}iminomethyl]phenol ethanol monosolvate

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    Sadaf Afzal

    2012-06-01

    Full Text Available In the title compound, C19H16N2O3S·C2H6O, the 4-hydroxybenzylidene group is oriented at dihedral angles of 73.17 (7 and 77.06 (7° with respect to the aniline groups. The sulfonyl group make dihedral angles of 44.89 (13 and 59.16 (12° with the adjacent aniline groups. In the crystal, a two-dimensional polymeric network parallel to (010 is formed by N—H...O, O—H...N and O—H...O hydrogen bonds. There also exist π–π interactions with a distance of 3.5976 (18 Å between the centroids of hydroxyphenyl rings.

  2. Bis(1-benzyl-1H-benzimidazole-κN3dichloridozinc

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    Rachid Bouhfid

    2014-03-01

    Full Text Available In the title compound, [ZnCl2(C14H12N22], the ZnII atom exhibits a distorted tetrahedral coordination geometry involving two chloride anions and two N-atom donors from 1-benzyl-1H-benzimidazole ligands. In both ligands, the benzyl and benzimidazole rings are nearly perpendicular [dihedral angles = 81.7 (2 and 81.5 (2°]. The two benzimidazole systems are essentially planar [maximum deviations = 0.015 (3 and 0.020 (2 Å] and form a dihedral angle of 78.09 (8°. In the crystal, centrosymmetrically related molecules are linked by pairs of C—H...Cl hydrogen bonds into chains parallel to the a axis.

  3. 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.

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

    Directory of Open Access Journals (Sweden)

    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°].

  5. 8-[(3-Phenyl-1,2,4-oxadiazol-5-ylmethoxy]quinoline monohydrate

    Directory of Open Access Journals (Sweden)

    Shu-Yuan Bai

    2013-07-01

    Full Text Available In the title compound, C18H13N3O2·H2O, the oxadiazole ring forms dihedral angles 7.21 (10 and 21.25 (11° with the quinoline and benzene rings, respectively. The crystal structure features O—H...N hydrogen bonds and is further consolidated by C—H...O hydrogen-bonding interactions involving the water molecule of hydration.

  6. N,N′-Bis(diphenylmethylbenzene-1,4-diamine

    Directory of Open Access Journals (Sweden)

    Aeed S. Al-Fahdawi

    2014-01-01

    Full Text Available The complete molecule of the title compound, C32H28N2, is generated by crystallographic inversion symmetry. The dihedral angles between the central aromatic ring and the pendant adjacent rings are 61.37 (16 and 74.20 (14°. The N—H group does not participate in hydrogen bonds and there are no aromatic π–π stacking interactions in the crystal.

  7. 4-(2-Fluoropyridin-5-ylphenol

    Directory of Open Access Journals (Sweden)

    Fazal Elahi

    2012-07-01

    Full Text Available In the title compound, C11H8FNO, the aromatic rings are oriented at a dihedral angle of 31.93 (6°. In the crystal, molecules are linked by O—H...N hydrogen bonds, forming C(9 chains propagating along the c-axis direction. There are aromatic π–π stacking interactions between the pyridine rings [centroid–centroid separation = 3.7238 (16 Å].

  8. 2-(2-Chlorophenyl-2,3-dihydroquinazolin-4(1H-one

    Directory of Open Access Journals (Sweden)

    Ming-Jian Li

    2009-09-01

    Full Text Available The title compound, C14H11ClN2O, was synthesized by the reaction of 2-chlorobenzaldehyde and 2-aminobenzamide in an ionic liquid. The pyrimidine ring adopts a skew-boat conformation and the two benzene rings make a dihedral angle of 87.1 (1°. In the crystal, N—H...O and C—H...N hydrogen bonding links the molecules along b.

  9. 4,5,6,7-Tetrabromo-1,1,3-trimethyl-3-(2,3,4,5-tetrabromophenylindane

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    Alan J. Lough

    2008-02-01

    Full Text Available The title compound (OctaInd, C18H12Br8, is a commercial brominated flame retardant (BFR. In the molecule, the five-membered ring has a slight envelope conformation, with a deviation of 0.317 (9 Å for the flap C atom from four essentially planar C atoms. The dihedral angle between the two benzene rings is 74.00 (16 Å.

  10. 2-{[4-(1,3-Benzothiazol-2-ylphenyl](methylamino}acetic acid

    Directory of Open Access Journals (Sweden)

    Yong Zhang

    2009-11-01

    Full Text Available In the title compound, C16H14N2O2S, the dihedral angle between the benzothiazole ring system and benzene ring is 3.11 (2°. In the crystal structure, intermolecular O—H...N hydrogen bonds link molecules into chains along [100] and these chains are, in turn, linked into a three-dimensional network via weak intermolecular C—H...O hydrogen bonds.

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

    Directory of Open Access Journals (Sweden)

    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].

  12. 2-Ethoxy-4-[2-(3-nitrophenylhydrazonomethyl]phenol

    Directory of Open Access Journals (Sweden)

    Jun-Qiang Chen

    2009-10-01

    Full Text Available The title Schiff base compound, C15H15N3O4, was prepared from a condensation reaction of 3-ethoxy-4-hydroxybenzaldehyde and 3-nitrophenylhydrazine. The molecule is nearly planar; the dihedral angle between the hydroxybenzene ring and the nitrobenzene ring is 6.57 (7°. O—H...O, O—H...N and C—H...O hydrogen bonding helps to stabilize the crystal structure.

  13. (E)-Methyl 3-(3,4-dimeth­oxy­phen­yl)-2-[(1,3-dioxoisoindolin-2-yl)meth­yl]acrylate

    OpenAIRE

    Kannan, D.; Bakthadoss, M.; Lakshmanan, D.; Murugavel, S.

    2012-01-01

    In the title compound, C21H19NO6, the isoindole ring system is essentially planar [maximum deviation = 0.019 (2) Å for the N atom] and is oriented at a dihedral angle of 51.3 (1)° with respect to the benzene ring. The two methoxy groups are almost coplanar with the attached benzene ring [C—O—C—C = 3.7 (4) and 4.3 (4)°]. The molecular conformation is stabilized by an intramolecular C&...

  14. 1-[3-(2-Nitrophenyl-5-phenyl-2-pyrazolin-1-yl]ethanone

    Directory of Open Access Journals (Sweden)

    Huan-Mei Guo

    2010-07-01

    Full Text Available The title compound, C17H15N3O3, was prepared from 1-(2-nitrophenyl-3-phenylprop-2-en-1-one and hydrazine. The dihedral angle between the benzene and phenyl rings is 74.55 (2°. The pyrazoline ring is in a slight envelope conformation with the C atom bonded to the phenyl ring forming the flap. In the crystal structure, weak intermolecular C—H...O hydrogen bonds connect molecules into chains along [100].

  15. 3-Hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-ylmethyl]-5,5-dimethylcyclohex-2-en-1-one

    Directory of Open Access Journals (Sweden)

    Xiao-Hui Yang

    2011-02-01

    Full Text Available In the title compound, C25H32O7, the 3-hydroxy-5,5-dimethylcyclohex-2-enone rings adopt slightly distorted envelope conformations with the two planes at the base of the envelope forming dihedral angles of 57.6 (4 and 53.9 (9° with the benzene ring. There is an intramolecular hydroxy–ketone O—H...O interaction between the two substituted cyclohexane rings as well as a short intramolecular phenol–methoxy O—H...O interaction.

  16. Crystal structure of 2-amino-N-(2-fluorophenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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    K. Chandra Kumar

    2015-11-01

    Full Text Available In the title compound, C15H15FN2OS, the dihedral angle between the planes of the benzothiophene ring system and the fluorobenzene ring is 3.74 (14°. The six-membered ring of the benzothiophene moiety adopts a half-chair conformation. The molecular conformation is consolidated by intramolecular N—H...F and N—H...O hydrogen bonds. In the crystal, molecules are linked by N—H...O hydrogen bonds, generating C(6 [001] chains.

  17. 1,1′-[Imidazolidine-1,3-diylbis(methylene]bis(1H-benzotriazole

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    Augusto Rivera

    2012-02-01

    Full Text Available In the title compound, C17H18N8, the imidazolidine ring adopts an envelope conformation with the substituents at the N atoms in trans positions with respect to the central ring. The dihedral angle between the two benzotriazole rings is 71.65 (10°. In the crystal, non-classical C—H...N interactions link the molecules into helical chains along the b axis. The crystal packing is further stabilized by weak C—H...π interactions.

  18. (2-Oxo-2H-benzo[h]chromen-4-ylmethyl morpholine-4-carbodithioate

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    Rajni Kant

    2012-04-01

    Full Text Available In the title compound, C19H17NO3S2, the morpholine ring is in a chair conformation. In the coumarin ring system, the dihedral angle between the benzene and pyran rings is 3.9 (1°. In the crystal, weak C—H...O interactions link the molecules into corrugated layers parallel to (102. The crystal packing also exhibits π–π interactions, with distances of 3.644 (1 and 3.677 (1 Å between the centroids of the benzene rings of neighbouring molecules.

  19. 2,4,6-Trimethyl-3,5-bis[(phenylcarbonothioylsulfanylmethyl]benzyl benzenecarbodithioate

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    M. Kannan

    2010-06-01

    Full Text Available In the title compound C33H30S6, the three pendant methylene benzodithioate groups lie to one side of the central benzene ring in a cis-cis-cis `tripod' arrangement. The dihedral angles between the central benzene ring and the three pendant rings are 72.54 (4, 89.68 (4 and 86.74 (4°. In the crystal structure, one of the benzene rings is disordered over two orientations in a 0.559 (13:0.441 (13 ratio.

  20. 1-(3,4-Difluorobenzyl-4-(4-methylphenylsulfonylpiperazine

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    S. Sreenivasa

    2013-07-01

    Full Text Available In the title compound, C18H20F2N2O2S, the central piperazine ring adopts a chair conformation. The dihedral angle between the two benzene rings is 40.20°, whereas those between the piperazine ring (considering the best fit plane through all the non-H atoms and the sulfonyl-bound benzene and difluorobenzene rings are 74.96 and 86.16°, respectively. In the crystal, molecules are stacked along the a axis through weak C—H...O and C—H...F interactions.

  1. (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°.

  2. Contact angle and surface tension measurements of a five-ring polyphenyl ether

    Science.gov (United States)

    Jones, W. R., Jr.

    1986-01-01

    Contact angle measurements were performed for a five-ring polyphenyl ether isomeric mixture on M-50 steel in a dry nitrogen atmosphere. Two different techniques were used: (1) a tilting plate apparatus, and (2) a sessile drop apparatus. Measurements were made for the temperature range 25 to 190 C. Surface tension was measured by a differential maximum bubble pressure technique over the range 23 to 220 C in room air. The critical surface energy of spreading (gamma /sub c/) was determined for the polyphenyl ether by plotting the cosine of the contact angle (theta) versus the surface tension (gamma /sub LV/). The straight line intercept at cosine theta = 1 is defined as gamma (sub c). Gamma (sub c) was found to be 30.1 dyn/cm for the tilting plate technique and 31.3 dyn/cm for the sessile drop technique. These results indicate that the polyphenyl ether is inherently autophobic (i.e., it will not spread on its own surface film until its surface tension is less than gamma /sub c/). This phenomenon is discussed in light of the wettability and wear problems encountered with this fluid.

  3. Butane-1,4-diyl bis(pyridine-4-carboxylate

    Directory of Open Access Journals (Sweden)

    J. Muthukumaran

    2011-07-01

    Full Text Available The molecule of the title compound, C16H16N2O4, lies about an inversion centre; the butane chain adopts an extended zigzag conformation. The dihedral angle between the pyridine ring and the adjacent COO group is 3.52 (s14°.

  4. 1,5-Bis(1-phenyl-ethyl-idene)thio-carbono-hydrazide.

    Science.gov (United States)

    Feng, Lei; Ji, Haiwei; Wang, Renliang; Ge, Haiyan; Li, Li

    2011-06-01

    The title mol-ecule, C(17)H(18)N(4)S, is not planar, as indicated by the dihedral angle of 27.24 (9)° between the two benzene rings. In the crystal, inter-molecular N-H⋯S hydrogen bonds link pairs of mol-ecules into inversion dimers.

  5. Crystal structures of 4-meth-oxy-N-(4-methyl-phenyl)benzene-sulfonamide and N-(4-fluoro-phenyl)-4-meth-oxy-benzene-sulfonamide.

    Science.gov (United States)

    Rodrigues, Vinola Z; Preema, C P; Naveen, S; Lokanath, N K; Suchetan, P A

    2015-11-01

    Crystal structures of two N-(ar-yl)aryl-sulfonamides, namely, 4-meth-oxy-N-(4-methyl-phen-yl)benzene-sulfonamide, C14H15NO3S, (I), and N-(4-fluoro-phen-yl)-4-meth-oxy-benzene-sulfonamide, C13H12FNO3S, (II), were determined and analyzed. In (I), the benzene-sulfonamide ring is disordered over two orientations, in a 0.516 (7):0.484 (7) ratio, which are inclined to each other at 28.0 (1)°. In (I), the major component of the sulfonyl benzene ring and the aniline ring form a dihedral angle of 63.36 (19)°, while in (II), the planes of the two benzene rings form a dihedral angle of 44.26 (13)°. In the crystal structure of (I), N-H⋯O hydrogen bonds form infinite C(4) chains extended in [010], and inter-molecular C-H⋯πar-yl inter-actions link these chains into layers parallel to the ab plane. The crystal structure of (II) features N-H⋯O hydrogen bonds forming infinite one dimensional C(4) chains along [001]. Further, a pair of C-H⋯O inter-molecular inter-actions consolidate the crystal packing of (II) into a three-dimensional supra-molecular architecture.

  6. 1,10,10-Trimethyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-2-ol

    Directory of Open Access Journals (Sweden)

    Moha Berraho

    2013-08-01

    Full Text Available The title compound, C17H21NO2, was synthesized by the reaction of (1R-(+-3-benzylcamphor and hydroxylamine. The oxazole ring makes a dihedral angle of 23.42 (16° with the phenyl ring. The six-membered ring of the norboryl group adopts a boat conformation, whereas each of the five-membered rings of the norboryl group displays a flattened envelope conformation, with the C atom carrying the methyl groups representing the flap for both rings. In the crystal, molecules are linked into zigzag chains propagating along the b axis by O—H...N hydrogen bonds.

  7. 2-(1H-Benzotriazol-1-yl-1-phenylethanol

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    Özden Özel Güven

    2010-04-01

    Full Text Available In the title compound, C14H13N3O, the benzotriazole ring is oriented at a dihedral angle of 13.43 (4° with respect to the phenyl ring. In the crystal structure, intermolecular O—H...N hydrogen bonds link the molecules into chains along the b axis. Aromatic π–π contacts between benzene rings and between triazole and benzene rings [centroid–centroid distances = 3.8133 (8 and 3.7810 (8 Å, respectively], as well as a weak C—H...π interaction involving the phenyl ring, are also observed.

  8. Crystal structure of 2-cyano-N-(furan-2-ylmethyl-3-(3-nitrophenylpropanamide

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    Shivanna Subhadramma

    2015-08-01

    Full Text Available In the title compound, C15H11N3O4, the acetamide group is inclined to the furan ring by 66.5 (1°. The dihedral angle between the furan ring and the benzene ring is 66.8 (1°. In the crystal, molecules are linked by pairs of N—H...N hydrogen bonds, forming inversion dimers with an R22(12 ring motif. The dimers are linked via two pairs of C—H...O hydrogen bonds to the same acceptor oxygen atom, enclosing R21(6 ring motifs, forming chains along the [101] direction.

  9. (2,7-Dimethoxynaphthalen-1-yl(phenylmethanone

    Directory of Open Access Journals (Sweden)

    Noriyuki Yonezawa

    2010-10-01

    Full Text Available The asymmetric unit of the title compound, C19H16O3, contains three independent conformers. Each of the three conformers has essentially the same feature of non-coplanar aromatic rings whereby the aroyl group at the 1-position of the naphthalene ring is twisted in a perpendicular manner to the naphthalene ring. The dihedral angles between the benzene ring planes and the naphthalene ring systems are 75.34 (7, 86.47 (7 and 76.55 (6° in the three conformers. The crystal structure is stabilized by intermolecular C—H...O hydrogen bonds.

  10. 4,4′-([4,4′-Bipyridine]-1,1′-diium-1,1′-diyldibenzoate dihydrate

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    Mark A. Rodriguez

    2016-06-01

    Full Text Available We report here the synthesis of a neutral viologen derivative, C24H16N2O4·2H2O. The non-solvent portion of the structure (Z-Lig is a zwitterion, consisting of two positively charged pyridinium cations and two negatively charged carboxylate anions. The carboxylate group is almost coplanar [dihedral angle = 2.04 (11°] with the benzene ring, whereas the dihedral angle between pyridine and benzene rings is 46.28 (5°. The Z-Lig molecule is positioned on a center of inversion (Fig. 1. The presence of the twofold axis perpendicular to the c-glide plane in space group C2/c generates a screw-axis parallel to the b axis that is shifted from the origin by 1/4 in the a and c directions. This screw-axis replicates the molecule (and solvent water molecules through space. The Z-Lig molecule links to adjacent molecules via O—H...O hydrogen bonds involving solvent water molecules as well as intermolecular C—H...O interactions. There are also π–π interactions between benzene rings on adjacent molecules.

  11. Crystal structure of trans-diaquabis(4-cyanobenzoato-κObis(nicotinamide-κN1cobalt(II

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    Gülçin Şefiye Aşkın

    2015-05-01

    Full Text Available In the title complex, [Co(C8H4NO22(C6H6N2O2(H2O2], the CoII atom is located on an inversion centre and is coordinated by two 4-cyanobenzoate (CNB anions, two nicotinamide (NA ligands and two water molecules. The four O atoms in the equatorial plane form a slightly distorted square-planar arrangement, while the slightly distorted octahedral coordination sphere is completed by the two N atoms of the NA ligands in the axial positions. The dihedral angle between the carboxylate group and the adjacent benzene ring is 22.11 (15°, while the pyridine and benzene rings are oriented at a dihedral angle of 89.98 (5°. In the crystal, intermolecular N—H...O and O—H...O hydrogen bonds link the molecules, enclosing R22(8 and R44(8 ring motifs, forming layers parallel to (100. The layers are linked via C—H...O and C—H...N hydrogen bonds, resulting in a three-dimensional network. A weak C—H...π interaction is also observed.

  12. Crystal structure of (E-4,4,4-trifluoro-3-phenylbut-2-enoic acid

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    Alexey Barkov

    2015-12-01

    Full Text Available In the title compound, C10H7F3O2, the dihedral angle between the benzene ring and the ethylene plane is 76.34 (11°. In the crystal, O—H...O hydrogen bonds link the molecules into C(4 chains propagating in [010].

  13. Registration of Images with N-fold Dihedral Blur

    Czech Academy of Sciences Publication Activity Database

    Pedone, M.; Flusser, Jan; Heikkila, J.

    2015-01-01

    Roč. 24, č. 3 (2015), s. 1036-1045 ISSN 1057-7149 R&D Projects: GA ČR GA13-29225S; GA ČR GA15-16928S Institutional support: RVO:67985556 Keywords : Image registration * blurred images * N-fold rotational symmetry * dihedral symmetry * phase correlation Subject RIV: JD - Computer Applications, Robotics Impact factor: 3.735, year: 2015 http://library.utia.cas.cz/separaty/2015/ZOI/flusser-0441247.pdf

  14. Isotypic crystal structures of 1-benzyl-4-(4-bromophenyl-2-imino-1,2,5,6,7,8,9,10-octahydrocycloocta[b]pyridine-3-carbonitrile and 1-benzyl-4-(4-fluorophenyl-2-imino-1,2,5,6,7,8,9,10-octahydrocycloocta[b]pyridine-3-carbonitrile

    Directory of Open Access Journals (Sweden)

    R. A. Nagalakshmi

    2014-11-01

    Full Text Available The molecules of the two isotypic title compounds, C25H24BrN3, (I, and C25H24FN3, (II, comprise a 2-iminopyridine ring fused with a cyclooctane ring. In (I, the cyclooctane ring adopts a twisted chair–chair conformation, while in (II, this ring adopts a twisted boat–chair conformation. The dihedral angles between the planes of the pyridine ring and the bromobenzene and phenyl rings are 80.14 (12 and 71.72 (13°, respectively, in (I. The equivalent angles in (II are 75.25 (8 and 68.34 (9°, respectively. In both crystals, inversion dimers linked by pairs of C—H...N interactions generate R22(14 loops, which are further connected by weak C—H...π interactions, generating (110 sheets.

  15. Assessing protein conformational sampling methods based on bivariate lag-distributions of backbone angles

    KAUST Repository

    Maadooliat, Mehdi; Gao, Xin; Huang, Jianhua Z.

    2012-01-01

    Despite considerable progress in the past decades, protein structure prediction remains one of the major unsolved problems in computational biology. Angular-sampling-based methods have been extensively studied recently due to their ability to capture the continuous conformational space of protein structures. The literature has focused on using a variety of parametric models of the sequential dependencies between angle pairs along the protein chains. In this article, we present a thorough review of angular-sampling-based methods by assessing three main questions: What is the best distribution type to model the protein angles? What is a reasonable number of components in a mixture model that should be considered to accurately parameterize the joint distribution of the angles? and What is the order of the local sequence-structure dependency that should be considered by a prediction method? We assess the model fits for different methods using bivariate lag-distributions of the dihedral/planar angles. Moreover, the main information across the lags can be extracted using a technique called Lag singular value decomposition (LagSVD), which considers the joint distribution of the dihedral/planar angles over different lags using a nonparametric approach and monitors the behavior of the lag-distribution of the angles using singular value decomposition. As a result, we developed graphical tools and numerical measurements to compare and evaluate the performance of different model fits. Furthermore, we developed a web-tool (http://www.stat.tamu. edu/~madoliat/LagSVD) that can be used to produce informative animations. © The Author 2012. Published by Oxford University Press.

  16. Assessing protein conformational sampling methods based on bivariate lag-distributions of backbone angles

    KAUST Repository

    Maadooliat, Mehdi

    2012-08-27

    Despite considerable progress in the past decades, protein structure prediction remains one of the major unsolved problems in computational biology. Angular-sampling-based methods have been extensively studied recently due to their ability to capture the continuous conformational space of protein structures. The literature has focused on using a variety of parametric models of the sequential dependencies between angle pairs along the protein chains. In this article, we present a thorough review of angular-sampling-based methods by assessing three main questions: What is the best distribution type to model the protein angles? What is a reasonable number of components in a mixture model that should be considered to accurately parameterize the joint distribution of the angles? and What is the order of the local sequence-structure dependency that should be considered by a prediction method? We assess the model fits for different methods using bivariate lag-distributions of the dihedral/planar angles. Moreover, the main information across the lags can be extracted using a technique called Lag singular value decomposition (LagSVD), which considers the joint distribution of the dihedral/planar angles over different lags using a nonparametric approach and monitors the behavior of the lag-distribution of the angles using singular value decomposition. As a result, we developed graphical tools and numerical measurements to compare and evaluate the performance of different model fits. Furthermore, we developed a web-tool (http://www.stat.tamu. edu/~madoliat/LagSVD) that can be used to produce informative animations. © The Author 2012. Published by Oxford University Press.

  17. 6-(4-Bromophenyl-2-(4-fluorobenzylimidazo[2,1-b][1,3,4]thiadiazole

    Directory of Open Access Journals (Sweden)

    Afshan Banu

    2011-04-01

    Full Text Available In the title compound, C17H11BrFN3S, the imidazothiadiazole and bromophenyl rings are individually almost planar, with maximum deviations of 0.0215 (4 and 0.0044 (4 Å, respectively, and are inclined at an angle of 27.34 (3° with respect to each other. The dihedral angle between the mean planes of the fluorobenzyl and imidazothiadiazole rings is 79.54 (3°. The crystal structure is stabilized by intermolecular C—H...N interactions resulting in chains of molecules along the b axis.

  18. Ethyl 2-amino-4-(3-chlorophenyl-5,10-dioxo-5,10-dihydro-4H-benzo[g]chromene-3-carboxylate

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    Xiao Hu

    2009-06-01

    Full Text Available The title molecule, C22H16ClNO5, was obtained by the reaction of (E-ethyl 3-(3-chlorophenyl-2-cyanoacrylate and 2-hydroxynaphthalene-1,4-dione catalysed by triethylamine in ethanol. In the crystal structure, the chlorobenzene ring makes a dihedral angle of 88.63 (4° with the fused ring system. The six-membered ring formed by an intramolecular N—H...O hydrogen bond is almost planar. The crystal packing is stabilized by N—H...O hydrogen bonds.

  19. Ethyl 4-oxo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate

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    Cevher Gündoğdu

    2011-06-01

    Full Text Available In the title compound, C15H15NO3, the carbazole skeleton includes an ethoxycarbonyl group at the 3-position. In the indole ring system, the benzene and pyrrole rings are nearly coplanar, forming a dihedral angle of 0.89 (4°. The cyclohexenone ring has an envelope conformation. In the crystal, intermolecular N—H...O and C—H...O hydrogen bonds link the molecules into a three dimensional network. A weak C—H...π interaction is also observed.

  20. Crystal structure of 3-({[(morpholin-4-yl)carbono-thio-yl]sulfan-yl}acet-yl)phenyl benzoate.

    Science.gov (United States)

    Ambekar, Sachin P; Mahesh Kumar, K; Shirahatti, Arun Kumar M; Kotresh, O; Anil Kumar, G N

    2014-11-01

    In the title compound, C20H19NO4S2, the morpholine ring adopts the expected chair conformation. The central phenyl ring makes dihedral angles of 67.97 (4) and 7.74 (3)°, respectively, with the benzoate phenyl ring and the morpholine mean plane. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming zigzag chains along the b-axis direction. C-H⋯π inter-actions link centrosymmetrically related mol-ecules, reinforcing the three-dimensional structure.

  1. Oxidation of 5,6-diamino-1,3-dimethyl-2,4-dioxopyrimidine by perrhenate: the crystal structure of 1,3,6,8-tetramethylpyrimidopteridine-2,4,5,7-tetrone

    International Nuclear Information System (INIS)

    Booysen, Irvin; Gerber, Thomas I.A.; Mayer, Peter

    2008-01-01

    The oxidation of 5,6-diamino-1,3-dimethyl-2,4-dioxopyrimidine (H 2 ddd) by perrhenate (ReO 4 - ) led to the formation of 1,3-dimethylalloxan, which condenses with unoxidized H 2 ddd to yield the product 1,3,6,8-tetramethylpyrimidopteridine-2,4,5,7-tetrone (tppt). The structure of tppt consists of a central pyrazine ring and two terminal pyrimidine rings in cis positions. The dihedral angles between the pyrazine and pyrimidine rings are 1.08 deg and 1.20 deg. (author)

  2. (E-4-[(4-Nitrophenyldiazenyl]phenyl anthracene-9-carboxylate

    Directory of Open Access Journals (Sweden)

    François Léonard

    2008-12-01

    Full Text Available In the title compound, C27H17N3O4, the azo group displays a trans conformation and the dihedral angles between the central benzene ring and the pendant anthracene and nitrobenzene rings are 82.94 (7 and 7.30 (9°, respectively. In the crystal structure, weak C—H...O hydrogen bonds, likely associated with a dipole moment present on the molecule, help to consolidate the packing.

  3. 2,3-Dibromo-1-(4-chlorophenyl-3-(5-nitro-2-furylpropan-1-one

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    Balakrishna Kalluraya

    2010-12-01

    Full Text Available In the title compound, C13H8Br2ClNO4, the linking –CHBr–CHBr– fragment is disordered over two orientations with refined site occupancies of 0.512 (11 and 0.488 (11. The dihedral angle between the furan ring and the phenyl ring is 21.86 (16°. In the crystal, the molecules are linked into [011] chains by intermolecular C—H...O hydrogen bonds.

  4. Indole-3-thiouronium nitrate

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    Martin Lutz

    2008-01-01

    Full Text Available In the title compound, C9H10N3S+·NO3−, the indole ring system and the thiouronium group are nearly perpendicular, with a dihedral angle of 88.62 (6°. Hydrogen bonding generates two-dimensional networks which are linked to each other via π stacking interactions of the indole groups [average inter-planar ring–ring distance of 3.449 (2 Å].

  5. Crystal structure of 3-methyl-1-phenyl-5-(1H-pyrrol-1-yl-1H-pyrazole-4-carbaldehyde

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    Joel T. Mague

    2014-10-01

    Full Text Available In the title compound, C15H13N3O, the pyrrolyl and phenyl rings make dihedral angles of 58.99 (5 and 34.95 (5°, respectively, with the central pyrazole ring. In the crystal, weak, pairwise C—H...O interactions across centers of symmetry form dimers, which are further associated into corrugated sheets running approximately parallel to (100 via weak C—H...N interactions.

  6. Crystal structure of bromidobis(naphthalen-1-ylantimony(III

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    Omar bin Shawkataly

    2014-10-01

    Full Text Available In the title compound, [SbBr(C10H72], the SbIII atom has a distorted trigonal–pyramidal coordination geometry and the planes of the two naphthalene ring systems make a dihedral angle of 80.26 (18°. An intramolecular C—H...Br hydrogen bond forms an S(5 ring motif. In the crystal, weak C—H...Br interactions link the molecules into helical chains along the b-axis direction.

  7. N-Cyclohexyl-N-ethylbenzenesulfonamide

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    Islam Ullah Khan

    2009-11-01

    Full Text Available The title compound, C14H21NO2S, synthesized by N-methylation of cyclohexylamine sulfonamide with ethyl iodide is of interest as a precursor to biologically active sulfur-containing heterocyclic compounds. There are two independent molecules in the asymmetric unit. The dihedral angles between the mean planes of the phenyl ring and the cyclohexyl ring are 40.29 (11 and 37.91 (13° in the two molecules.

  8. 3-Methyl-1-(prop-2-en-1-ylquinoxalin-2(1H-one

    Directory of Open Access Journals (Sweden)

    Youssef Ramli

    2010-07-01

    Full Text Available In the molecule of the title compound, C12H12N2O, the quinoxaline ring is planar with an r.m.s. deviation of 0.007 (15 Å. The dihedral angle between the quinoxaline and propenyl planes is 82.1 (2°. The crystal packing is stabilized by offset π–π stacking between the quinoxaline rings [centroid–centroid distance = 3.8832 (9 Å].

  9. 8-Bromo-2-methylquinoline

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    Lin-Tao Yang

    2009-07-01

    Full Text Available In the crystal structure of the title compound, C10H8BrN, the dihedral angle between the two six-membered rings of the quinoline system is 0.49 (16°. The molecules are packed in a face-to-face arrangement fashion, with a centroid–centroid distance of 3.76 Å between the benzene and pyridine rings of adjacent molecules. No hydrogen bonding is found in the crystal structure.

  10. Ethyl 2-[(5Z-5-(4-methoxybenzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

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    Hamza Tachallait

    2016-07-01

    Full Text Available In the title compound, C15H15NO5S, the benzene and heterocyclic rings are close to being coplanar [dihedral angle = 1.49 (6°]. In the crystal, pairwise C—H...O hydrogen bonds form dimers, which are arranged into `stair-step' rows by way of C=O–π interactions between a carbonyl group and the benzene ring [O...π = 3.3837 (12 Å].

  11. 2-{[(2-Methoxynaphthalen-1-ylmethyl]amino}phenol

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    Sara Mahdjoub

    2016-07-01

    Full Text Available The asymmetric unit of the title compound, C18H17NO2, contains two independent molecules (A and B. The dihedral angle between the naphthalene ring system and the benzene ring is 74.67 (10° in molecule A and 78.81 (9° in molecule B. In the crystal, molecules are linked by a series of C—H...π interactions, forming sheets parallel to the ab plane.

  12. 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, C15H12BrN3·H2O, 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.

  13. 2-Hydroxy-1-methoxyanthraquinone monohydrate

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    Zhi-Meng Liu

    2009-07-01

    Full Text Available The title compound, C15H10O4·H2O, also known as alizarin 1-methyl ether monohydrate, was isolated from Morinda officinalis How. The anthraquinone ring system is almost planar, the dihedral angle between the two outer benzene rings being 3.07 (4°. In the crystal structure, O—H...O hydrogen bonds link the organic molecules and the water molecules, forming a three-dimensional network.

  14. 4-[(1E)-3-(2,6-Dichloro-3-fluoro-phen-yl)-3-oxoprop-1-en-1-yl]benzonitrile.

    Science.gov (United States)

    Praveen, Aletti S; Yathirajan, Hemmige S; Narayana, Badiadka; Gerber, Thomas; Hosten, Eric; Betz, Richard

    2012-05-01

    In the title mol-ecule, C(16)H(8)Cl(2)FNO, the benzene rings form a dihedral angle of 78.69 (8)°. The F atom is disordered over two positions in a 0.530 (3):0.470 (3) ratio. The crystal packing exhibits π-π inter-actions between dichloro-substituted rings [centroid-centroid distance = 3.6671 (10) Å] and weak inter-molecular C-H⋯F contacts.

  15. N′-(But-2-enylideneisonicotinohydrazide

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    Zhi-Gang Yin

    2008-11-01

    Full Text Available In the title Schiff base compound, C10H11N3O, the pyridine ring is twisted with respect to the mean plane containing the hydrazine chain, making a dihedral angle of 31.40 (9°. The NH group interacts with the N atom of the pyridine ring through N—H...N hydrogen bonds to build up a zigzag chain developing parallel to the (overline{1}01 plane.

  16. {4,4′,6,6′-Tetraiodo-2,2′-[(2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene]diphenolato}nickel(II

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    Hadi Kargar

    2012-07-01

    Full Text Available The asymmetric unit of the title compound, [Ni(C19H16I4N2O2], comprises half of a Schiff base complex. The NiII atom is located on a twofold rotation axis which also bisects the central C atom of the 2,2-dimethylpropane group of the ligand. The geometry around the NiII atom is distorted square-planar, with a dihedral angle of 21.7 (3° between the symmetry-related N/Ni/O coordination planes. The dihedral angle between the symmetry-related benzene rings is 27.9 (3°. In the crystal, short intermolecular I...I [3.8178 (9 and 3.9013 (10 Å] interactions are present.

  17. 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.

  18. 1-Phenyl-5-{[2-(trimethylsilylethyl]sulfonyl}-1H-tetrazole

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    David Tymann

    2011-09-01

    Full Text Available The title compound, C12H18N4O2SSi, was synthesized to be employed in a Julia–Kocieński olefination. In the molecule, the dihedral angle between the phenyl ring and the tetrazole ring is 41.50 (5°. The significantly longer Si—C(methylene bond [1.8786 (13 Å] and the shortened adjacent C—C bond [1.5172 (18 Å], as well as the significant deviation of the corresponding Si—C—C angle [114.16 (9°] from the ideal tetrahedral angle, can be attributed to the β-effect of silicon. In the crystal, molecules are held together by van der Waals interactions.

  19. 5-Ethyl-3-(2-fluorophenylsulfonyl-2-methyl-1-benzofuran

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    Hong Dae Choi

    2012-10-01

    Full Text Available In the title compound, C17H15FO3S, the 2-fluorophenyl ring makes a dihedral angle of 89.12 (8° with the mean plane of the benzofuran fragment. In the crystal, molecules are linked by weak C—H...O and C—H...π interactions.

  20. N′-[(E-3-Pyridylmethylidene]benzohydrazide

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    Liyuan Wen

    2009-11-01

    Full Text Available The title compound, C13H11N3O, was prepared by the reaction of benzohydrazide and nicotinaldehyde. The dihedral angle between the planes of the two aromatic rings is 47.78 (9°. The crystal structure is stabilized by intermolecular N—H...N hydrogen-bonding interactions.

  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. (2E-3-Phenylprop-2-en-1-yl thiocyanate

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    Ezzat Khan

    2017-04-01

    Full Text Available In the title compound, C10H9NS, the C—S—C bond angle is 99.41 (9° and the dihedral angle between the trans-alkene fragment and the benzene ring is 16.49 (19°. In the crystal, inversion dimers linked by pairs of extremely weak C—H...N interactions occur, as does a short S...N contact [3.2258 (19 Å].

  3. (2E-3-[4-(Dimethylaminophenyl]-1-(4-fluorophenylprop-2-en-1-one

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    Jerry P. Jasinski

    2011-02-01

    Full Text Available The mean planes of the two benzene rings in the title compound, C17H16FNO, are twisted slightly, making a dihedral angle of 7.8 (1°. The prop-2-en-1-one group is also twisted slightly with a C—C—C—O torsion angle of −11.6 (3°. In the crystal, weak intermolecular C—H...O interactions link pairs of molecules, forming centrosymmetric dimers.

  4. (E-2-(5-Chloro-2-hydroxybenzylidene-N-cyclohexylhydrazine-1-carbothioamide

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    Md. Azharul Arafath

    2017-01-01

    Full Text Available In the title compound, C14H18ClN3OS, the phenol ring is almost coplanar with the hydrazinecarbothioamide moiety, making a dihedral angle of 6.92 (8°. The cyclohexane ring has a chair conformation and the conformation about the C=N bond is E. In the crystal, molecules are linked by N—H...O and O—H...S hydrogen bonds, forming inversion dimers with an R22(14 ring motif flanked by two R22(6 ring motifs. The dimers are linked by short Cl...Cl interactions, forming layers parallel to the ab plane.

  5. N-(2,6-Dimethyl-3-oxo-1-thia-4-azaspiro[4.5]dec-4-yl-2-hydroxy-2,2-diphenylacetamide

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    Eser Ihan

    2008-10-01

    Full Text Available In the title compound, C24H28N2O3S, the pendant methyl C atom bonded to the cyclohexane ring is disordered over two sites in a 0.580 (11:0.420 (11 ratio. The cyclohexane ring adopts a distorted chair conformation while the thiazolidine ring has an envelope conformation. The two phenyl rings make a dihedral angle of 71.8 (2° with each other. The conformation is stabilized by an intramolecular N—H...O hydrogen bond. In the crystal structure, an intermolecular hydrogen bond O—H...O occurs.

  6. 1-Acetyl-3-ferrocenyl-5-(2-nitrophenyl-2-pyrazoline

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    Orhan Büyükgüngör

    2008-04-01

    Full Text Available In the title compound, [Fe(C5H5(C16H14N3O3], the pyrazoline ring and the substituted cyclopentadienyl ring are nearly coplanar, with a dihedral angle of 8.17 (2°, while the nitro-substituted benzene ring is twisted out of the pyrazoline ring plane by 70.76 (1°. The molecules in the crystal structure are held together by three intermolecular C—H...O hydrogen bonds. There is also an intramolecular C—H...N hydrogen bond. The H atoms of the methyl group are disordered equally over two positions.

  7. 1-Benzyl-3′-[(1H-indol-3-ylcarbonyl]-1′-methyl-2-oxo-4′-(pyridin-3-ylspiro[indoline-3,2′-pyrrolidine]-3′-carbonitrile

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    P. Seethalakshmi

    2016-11-01

    Full Text Available In the title compound, C34H27N5O2, the central pyrrolidine ring adopts an envelope conformation, with the N atom as the flap. The mean planes of the two indoline ring systems are inclined to the mean plane of the central pyrrolidine ring by 86.26 (9 and 69.30 (9°, respectively. The dihedral angle between the benzene and pyridine rings is 75.09 (11°. In the crystal, molecules are linked by N—H...N and C—H...N hydrogen bonds, forming sheets parallel to the ab plane.

  8. Methyl 3′,4′,5′-trimethoxybiphenyl-4-carboxylate

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    Sami Nummelin

    2013-03-01

    Full Text Available In the title compound, C17H18O5, the dihedral angle between the benzene rings is 31.23 (16°. In the crystal, the molecules are packed in an antiparallel fashion in layers along the a axis. In each layer, very weak C—H...O hydrogen bonds occur between the methoxy and methyl ester groups. Weak C—H...π interactions between the 4′- and 5′-methoxy groups and neighbouring benzene rings [methoxy-C–ring centroid distances = 4.075 and 3.486 Å, respectively] connect the layers.

  9. Crystal structure of 2-amino-4-(4-chlorophenyl-1-(4-methylphenyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

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    Shaaban K. Mohamed

    2015-12-01

    Full Text Available In the title compound, C23H20ClN3O, each of the cyclohexene and 1,4-dihydropyridine rings of the 1,4,5,6,7,8-hexahydroquinoline ring system adopts a twisted-boat conformation. The dihedral angle between the two benzene rings is 11.52 (7°. In the crystal, molecules are linked through a pair of amino–nitrile N—H...N hydrogen bonds, forming inversion dimers. These assemble into a three-dimensional network via C—H...O and C—H...π interactions.

  10. (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.

  11. 1-[(1R,2S,4R,7S-3,3-Dichloro-4,11,11-trimethyltricyclo[5.4.0.02,4]undecan-7-yl]ethanone

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    Ahmed Benharref

    2017-02-01

    Full Text Available The title compound, C16H24Cl2O, crystallizes with two independent molecules in the asymmetric unit. Each molecule is built up from two fused six-membered rings, one of which is fused to a three-membered ring. The two molecules differ essentially in the orientation of two of the methyl groups. The dihedral angles between the mean planes through the two six-membered rings are 57.98 (13 and 55.29 (13°. The molecular conformation is stabilized by intramolecular C—H...Cl hydrogen bonds.

  12. (E-1-(4,4′′-Difluoro-5′-methoxy-1,1′:3′,1′′-terphenyl-4′-yl-3-(6-methoxynaphthalen-2-ylprop-2-en-1-one

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    Hoong-Kun Fun

    2011-12-01

    Full Text Available In the title compound, C33H24F2O3, the central benzene ring makes dihedral angles of 44.71 (10, 47.80 (10 and 63.68 (9° with the two fluoro-substituted benzene rings and the naphthalene ring system, respectively. In the crystal, molecules are connected via intermolecular C—H...F and C—H...O hydrogen bonds. Furthermore, the crystal structure is stabilized by weak C—H...π and π–π interactions [centroid–centroid distance = 3.6816 (13 Å].

  13. 1,4-Dihexyloxy-2,5-bis(2-nitrophenylbenzene

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    Norma Wrobel

    2012-04-01

    Full Text Available The title compound, C30H36N2O6, was prepared via twofold Suzuki coupling of a diboronic acid with bromonitrobenzene. The molecule is located on a crystallographic inversion centre. The lateral benzene ring and the central ring make a dihedral angle of 48.75 (14° and the nitro group is twisted by 41.47 (13° out of the plane of the benzene ring. The nitro and hexyloxy groups are in close proximity and the hexyloxy chain adopts an all-anti conformation.

  14. 2-Hydroxy-1,6,7,8-tetramethoxy-3-methylanthraquinone

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    Shu-Juan Yu

    2008-02-01

    Full Text Available The title compound, C19H18O7, also known as chrysoobtusin, was isolated from Cassia tora L. (Leguminosae. The anthraquinone ring system is almost planar, the dihedral angle between the two benzene rings being 4.27 (4°. The structure is stabilized by intra- and intermolecular O—H...O and C—H...O hydrogen bonds, and by weak π–π stacking interactions along the b axis, with a centroid–centroid distance between related benzene rings of 3.800 (4 Å.

  15. 5-(Thiophen-2-ylmethyl-1,3,4-thiadiazol-2-amine

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    Jerry P. Jasinski

    2012-05-01

    Full Text Available In the title molecule, C7H7N3S2, the dihedral angle between the thiophene and thiadiazole rings is 72.99 (5°; the two rings are oriented so that the S atoms in each ring are on the same side. In the crystal, the three-dimensional network involves strong N—H...O hydrogen bonds, as well as C—H...π and π–π stacking interactions [centroid–centroid distances = 3.654 (1 and 3.495 (1 Å].

  16. Crystal structure of 3-({[(morpholin-4-yl)carbono­thio­yl]sulfan­yl}acet­yl)phenyl benzoate

    Science.gov (United States)

    Ambekar, Sachin P.; Mahesh Kumar, K.; Shirahatti, Arun Kumar M.; Kotresh, O.; Anil Kumar, G. N.

    2014-01-01

    In the title compound, C20H19NO4S2, the morpholine ring adopts the expected chair conformation. The central phenyl ring makes dihedral angles of 67.97 (4) and 7.74 (3)°, respectively, with the benzoate phenyl ring and the morpholine mean plane. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, forming zigzag chains along the b-axis direction. C—H⋯π inter­actions link centrosymmetrically related mol­ecules, reinforcing the three-dimensional structure. PMID:25484757

  17. 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.

  18. (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.

  19. (5S,6R-6-Bromo-6-methyl-5-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one

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    Winai Ieawsuwan

    2011-10-01

    Full Text Available The title compound, C15H15BrO2, was synthesized by a Brønsted acid-catalysed domino electrocyclization-halogenation reaction. The five-membered ring is essentially planar (r.m.s. deviation 0.006 Å and forms a dihedral angle of 72.7 (3° with the attached phenyl ring. The six-membered heterocycle adopts a half-chair conformation. The crystal packing is stabilized by a C—H...O contact.

  20. Ethyl 8,13-dioxa-21-azapentacyclo[18.5.1.02,7.014,19.021,25]hexacosa-2(7,3,5,14,16,18-hexaene-26-carboxylate

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    Devadasan Velmurugan

    2013-01-01

    Full Text Available In the title compound, C26H31NO4, the five-membered rings of the central pyrrolizine system adopt N-envelope conformations. The ethyl acetate group adopts an extended conformation. The dihedral angle between the benzene rings is 36.6 (1°. In the crystal, C—H...O hydrogen bonds form a zigzag chain running along the b-axis directions. The crystal structure is futher consolidated by C—H...π interactions.

  1. Crystal structure of N-[(E-(1,3-benzodioxol-5-ylmethylidene]-4-chloroaniline

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    J. Pablo García-Merinos

    2014-11-01

    Full Text Available In the title compound, C14H10ClNO2, obtained by the condensation of 4-chloroaniline and piperonal, the five-membered ring is almost planar (r.m.s. deviation = 0.023 Å and the dihedral angle between the aromatic rings is 43.22 (14°. In the crystal, a short O...Cl contact of 3.173 (2 Å is observed. The molecules are arranged into corrugated (010 layers.

  2. N′-(3,5-Dibromo-2-hydroxybenzylidene-2-methylbenzohydrazide

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    Chun-Bao Tang

    2010-12-01

    Full Text Available The asymmetric unit of the title compound, C15H12Br2N2O2, contains two independent molecules in which the dihedral angles between the benzene rings are 49.5 (7 and 66.4 (7°. Intramolecular O—H...N hydrogen bonds generate S(6 ring motifs in each molecule. In the crystal, molecules are linked through intermolecular N—H...O hydrogen bonds, forming chains along the b axis.

  3. Ethyl 2-cyano-5-oxo-5-(thiophen-2-yl-3-(3,4,5-trimethoxyphenylpentanoate

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    M. Prabhuswamy

    2012-12-01

    Full Text Available In the title compound, C21H23NO6S, the dihedral angle between the thiopene and benzene rings is 88.66 (6°. In the crystal, molecules are connected by C—H...N and C—H...O hydrogen bonds, forming a tape along [10-1]. In addition, C—H...π and π–π stacking [centroid–centroid distance = 3.879 (2 Å between the thiophene rings] interactions are observed.

  4. 2-Methyl-3-(2-methylphenyl-7-nitroquinazolin-4(3H-one

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    Edward R. T. Tiekink

    2012-03-01

    Full Text Available In the title methaqualone analogue, C16H13N3O3, the 2-tolyl group is almost orthogonal [dihedral angle = 85.20 (5°] to the fused ring system (r.m.s. deviation of fitted non-H atoms = 0.029 Å. In the crystal, twofold symmetry generates two-molecule aggregates linked by C—H...O and π–π interactions [ring centroid–centroid distance = 3.4967 (6 Å].

  5. Ethyl 4-chloro-2′-fluoro-3-hydroxy-5-methylbiphenyl-2-carboxylate

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    Muhammad Adeel

    2011-09-01

    Full Text Available In the title compound, C16H14ClFO3, the dihedral angle between the mean planes of the two benzene rings is 71.50 (5°. Due to an intramolecular O—H...O hydrogen bond between the hydroxy group and the carbonyl O atom of the ethyl ester group, the ethyl ester group lies within the ring plane. The crystal structure is consolidated by intermolecular C—H...O and C—H...F interactions.

  6. Methyl 2-({6-[(1-methoxy-2-methyl-1-oxopropan-2-ylcarbamoyl]pyridin-2-yl}formamido-2-methylpropanoate

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    Abdel-Galil E. Amr

    2012-05-01

    Full Text Available In the title compound, C17H23N3O6, the two methoxycarbonyl C—O—C=O planes are inclined at dihedral angles of 5.3 (4 and 83.9 (4° with respect to the central pyridine ring. An intramolecular N—H...O hydrogen bond generates an S(5 ring motif. In the crystal, molecules are linked into a chain along the c axis via C—H...O hydrogen bonds.

  7. 1,6-Bis[(2,2′:6′,2′′-terpyridin-4′-yloxy]hexane

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    Varvara I. Nikolayenko

    2012-07-01

    Full Text Available The molecule of the title compound, C36H32N6O2, lies about an inversion center, located at the mid-point of the central C—C bond of the diether bridge. The terminal pyridine rings form dihedral angles of 4.67 (7 and 26.23 (7° with the central ring. In the crystal, weak C—H...N and C—H...O interactions link the molecules into a three-dimensional network.

  8. 4-Fluoro-N-[(E-3,4,5-trimethoxybenzylidene]aniline

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    Jiban Podder

    2013-08-01

    Full Text Available The title compound, C16H16FNO3, exists in a trans configuration with respect to the C=N bond [1.258 (2 Å]. The central methoxy O atom deviates from the plane of the attached benzene ring by 0.0911 (14 Å. The dihedral angle between the aromatic rings is 47.58 (11°. The crystal structure features C—H...N and C—H...O interactions.

  9. {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].

  10. 1,4-Bis(4-chlorophenylbutane-1,4-dione

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    Huisheng Li

    2008-12-01

    Full Text Available The molecule of title compound, C16H12Cl2O2, is centrosymmetric. Thus, the asymmetric unit comprises two half-molecules. The two benzene rings are coplanar in each independent molecule (dihedral angles = 0°. The crystal packing exhibits intermolecular C—H...O hydrogen bonds and C—H...π interactions.

  11. N′-[(1E-1-(4-Chlorophenylethylidene]formohydrazide

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    Zahid Shafiq

    2009-10-01

    Full Text Available The structure of the title compound, C9H9ClN2O, consists of centrosymmetric dimers due to intermolecular N—H...O hydrogen bonding, forming R22(8 ring motifs. The dihedral angle between the p-chlorophenyl unit and the remaining heavy-atom group is 6.77 (17°.

  12. 4-[(E-(4-Fluorobenzylideneamino]benzoic acid

    Directory of Open Access Journals (Sweden)

    Blanca M. Muñoz-Flores

    2012-01-01

    Full Text Available In the title compound, C14H10FNO2, the benzene rings make a dihedral angle of 57.50 (13°, and the molecule has an E configuration about the C=N bond. In the crystal, molecules are linked via pairs of O—H...O hydrogen bonds, forming inversion dimers.

  13. 1,5-Bis(1-phenyl­ethyl­idene)thio­carbono­hydrazide

    Science.gov (United States)

    Feng, Lei; Ji, Haiwei; Wang, Renliang; Ge, Haiyan; Li, Li

    2011-01-01

    The title mol­ecule, C17H18N4S, is not planar, as indicated by the dihedral angle of 27.24 (9)° between the two benzene rings. In the crystal, inter­molecular N—H⋯S hydrogen bonds link pairs of mol­ecules into inversion dimers. PMID:21754879

  14. 3′,6′-Bis(ethylamino-2′,7′-dimethyl-2-{2-(E-[(thiophen-2-ylmethylideneamino]ethyl}spiro[isoindoline-1,9′-xanthen]-3-one methanol monosolvate

    Directory of Open Access Journals (Sweden)

    Rui Guo

    2012-05-01

    Full Text Available The title compound, C33H34N4O2S·CH3OH, was prepared as a spirolactam ring formation of rhodamine 6 G dye for comparison with a ring-opened form. The xanthene and spirolactam rings are approximately planar [r.m.s. deviations from planarity = 0.122 (3 and 0.072 (6 Å, respectively]. The dihedral angles formed by the spirolactam and thiophene rings with the xanthene ring system are 89.7 (6 and 86.5 (2°, respectively. The crystal structure features N—H...O and C—H...O hydrogen bonds.

  15. 1,2-Bis(4-ethynylphenyldisulfane

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    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.

  16. Ethyl 1-oxo-1,2,3,4-tetrahydro-9H-carbazole-3-carboxylate

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    Tuncer Hökelek

    2009-07-01

    Full Text Available The title compound, C15H15NO3, contains a carbazole skeleton with an ethoxycarbonyl group at the 3 position. In the indole ring system, the benzene and pyrrole rings are nearly coplanar, forming a dihedral angle of 1.95 (8°. The cyclohexenone ring has an envelope conformation. In the crystal structure, pairs of strong N—H...O hydrogen bonds link the molecules into centrosymmetric dimers with R22(10 ring motifs. π–π contacts between parallel pyrrole rings [centroid–centroid distance = 3.776 (2 Å] may further stabilize the structure. A weak C—H...π interaction is also observed.

  17. 4-Nitro-N-[(E-thiophen-2-ylmethylidene]aniline

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    Abdullah M. Asiri

    2012-07-01

    Full Text Available In the title compound, C11H8N2O2S, there is a twist in the molecule, with the dihedral angle between the five- and six-membered rings being 31.77 (9°. The nitro group is slightly twisted out of the plane of the benzene ring to which it is attached [O—N—C—C torsion angle = 9.0 (3°]. The S and N atoms are syn. In the crystal, supramolecular layers parallel to (-204 are formed by C—H...O and C—H...N interactions. These layers are connected into a three-dimensional architecture by π–π interactions occurring between centrosymmetrically related benzene rings [centroid–centroid distance = 3.6020 (11 Å].

  18. 3,3′-Bis(quinolin-8-yl-1,1′-[4,4′-methylenebis(4,1-phenylene]diurea

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    Avijit Pramanik

    2012-01-01

    Full Text Available The title compound, C33H26N6O2, contains two 3-(quinolin-8-ylurea groups linked to a diphenylmethane. The asymmetric unit contains two molecules, A and B. Each quinoline plane is essentially parallel to the attached urea unit [dihedral angles = 8.97 (18 and 8.81 (19 in molecule A and 18.47 (18 and 4.09 (19° in molecule B]. The two benzene rings are twisted, making dihedral angles of 81.36 (8° in A and 87.20 (9° in B. The molecular structures are stabilized by intramolecular N—H...N hydrogen bonds. In the crystal, each urea O atom is involved in two N—H...O hydrogen bonds, generating two interpenetrating three-dimensional sets of molecules.

  19. 3-Methoxy-4-(4-nitrobenzyloxybenzaldehyde

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    Xin Chen

    2008-12-01

    Full Text Available In the title compound, C15H13NO5, the vanillin group makes a dihedral angle of 4.95 (8° with the benzene ring of the nitrobenzene group. The packing is stabilized by weak, non-classical intermolecular C—H...O interactions which link molecules into chains running along the c axis.

  20. 2,6-Bis(2-hydroxyethyl-8b,8c-diphenylperhydro-2,3a,4a,6,7a,8a-hexaazacyclopenta[def]fluorene-4,8-dithione

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    Zihua Wang

    2009-06-01

    Full Text Available In the title molecule, C24H28N6O2S2, the dihedral angle between the aromatic ring planes is 42.2 (1°. In the crystal structure, the hydroxy groups are involved in O—H...S hydrogen bonding, which links the molecules into corrugated layers propagating parallel to the bc plane.

  1. Crystal structure of (E-N-phenyl-N′-[1-(thiophen-2-ylethylidene]formohydrazide

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    C. S. Dileep

    2014-09-01

    Full Text Available In the title compound, C13H12N2OS, the planes of the thiophene and phenyl rings are nearly perpendicular to each other, making a dihedral angle of 86.42 (12°. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming a helical chain along the b-axis direction.

  2. (E-N′-[4-(Dimethylaminobenzylidene]-2-(4-methylphenoxyacetohydrazide

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    M. K. Usha

    2014-02-01

    Full Text Available In the title compound, C18H21N3O2, the dihedral angle between the benzene rings is 68.85 (11°. In the crystal, the molecules are linked by C—H...O and N—H...O hydrogen bonds, as well as weak C—H...π contacts, forming a three-dimensional supramolecular architecture.

  3. Crystal structure of [1,1':3',1''-ter-phenyl]-2',3,3''-tri-carb-oxy-lic acid.

    Science.gov (United States)

    Decato, Daniel A; Berryman, Orion B

    2015-09-01

    The asymmetric unit of the title compound, C21H14O6, com-prises two symmetrically independent mol-ecules that form a locally centrosymmetric hydrogen-bonded dimer, with the planes of the corresponding carb-oxy-lic acid groups rotated by 15.8 (1) and 17.5 (1)° relative to those of the adjacent benzene rings. The crystal as a whole, however, exhibits a noncentrosymmetric packing, described by the polar space group Pca21. The dimers form layers along the ab plane, being inter-connected by hydrogen bonds involving the remaining carb-oxy-lic acid groups. The plane of the central carb-oxy-lic acid group forms dihedral angles of 62.5 (1) and 63.0 (1)° with those of the adjacent benzene rings and functions as a hydrogen-bond donor and acceptor. As a donor, it inter-connects adjacent layers, while as an acceptor it stabilizes the packing within the layers. The 'distal' carb-oxy-lic acid groups are nearly coplanar with the planes of the adjacent benzene rings, forming dihedral angles of 1.8 (1) and 7.1 (1)°. These groups also form intra- and inter-layer hydrogen bonds, but with 'reversed' functionality, as compared with the central carb-oxy-lic acid groups.

  4. Crystal structure of [1,1′:3′,1′′-terphenyl]-2′,3,3′′-tricarboxylic acid

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    Daniel A. Decato

    2015-09-01

    Full Text Available The asymmetric unit of the title compound, C21H14O6, comprises two symmetrically independent molecules that form a locally centrosymmetric hydrogen-bonded dimer, with the planes of the corresponding carboxylic acid groups rotated by 15.8 (1 and 17.5 (1° relative to those of the adjacent benzene rings. The crystal as a whole, however, exhibits a noncentrosymmetric packing, described by the polar space group Pca21. The dimers form layers along the ab plane, being interconnected by hydrogen bonds involving the remaining carboxylic acid groups. The plane of the central carboxylic acid group forms dihedral angles of 62.5 (1 and 63.0 (1° with those of the adjacent benzene rings and functions as a hydrogen-bond donor and acceptor. As a donor, it interconnects adjacent layers, while as an acceptor it stabilizes the packing within the layers. The `distal' carboxylic acid groups are nearly coplanar with the planes of the adjacent benzene rings, forming dihedral angles of 1.8 (1 and 7.1 (1°. These groups also form intra- and inter-layer hydrogen bonds, but with `reversed' functionality, as compared with the central carboxylic acid groups.

  5. 2-(5,6-Diphenyl-1,2,4-triazin-3-ylaniline

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    Mariusz Mojzych

    2012-12-01

    Full Text Available The title compound, C21H16N4, obtained under standard Suzuki cross-coupling conditions, is a model compound in the synthesis and biological activity evaluation of new aza-analogues of sildenafil containing a pyrazolo[4,3-e][1,2,4]triazine system. An N—H...N intramolecular hydrogen bond involving the aminobenzene system and the 1,2,4-triazine moiety helps to establish a near coplanar orientation of the rings with a dihedral angle of 12.04 (4°, which is believed to be necessary for the biological activity of sildenafil analogues. The 1,2,4-triazine ring is slightly distorted from planarity [r.m.s deviation = 0.0299 (11 Å] and forms dihedral angles of 58.60 (4 and 36.35 (3° with the pendant phenyl rings. The crystal packing features bifurcated N—H...(N,N hydrogen bonds linking screw-axis-related molecules into chains parallel to the [010] direction< and π–π interactions, with a centroid–centroid separation of 3.8722 (7 Å and a slippage of 1.412 (3 Å. The crystal studied was a nonmerohedral twin with a ratio of 0.707 (2:0293 (2.

  6. Crystal structure of trans-diaquabis(4-cyanobenzoato-κObis(N,N-diethylnicotinamide-κNcadmium

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    Nurcan Akduran

    2016-12-01

    Full Text Available The mononuclear title cadmium complex, [Cd(C10H14N2O2(C8H4NO22(H2O2], is centrosymmetric and contains two water molecules, two 4-cyanobenzoate (CB ligands and two diethylnicotinamide (DENA ligands. All the ligands are coordinated to the CdII atom in a monodentate mode. The four nearest O atoms around the CdII atom form a slightly distorted square-planar arrangement, with the distorted octahedral coordination sphere being completed by the two pyridine N atoms of the DENA ligands at distances of 2.3336 (13 Å. The dihedral angle between the carboxylate group and the adjacent benzene ring is 8.75 (16°, while the benzene and pyridine rings are oriented at a dihedral angle of 57.83 (5°. The water molecules exhibit both intramolecular [to the non-coordinating carboxylate O atom, enclosing an S(6 hydrogen-bonding motif, where O...O = 2.670 (2 Å] and intermolecular [to the amide carbonyl O atom, enclosing an R22(16 ring motif, where O...O = 2.781 (2 Å] O—H...O hydrogen bonds. The latter lead to the formation of supramolecular chains propagating along [110].

  7. (E-2-Methyl-6-{[(5-methylpyridin-2-ylimino]methyl}phenol

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    Md. Azharul Arafath

    2017-01-01

    Full Text Available In the title compound, C14H14N2O, the dihedral angle between the aromatic rings is 5.54 (9°. The conformation is reinforced by an intramolecular O—H...N hydrogen bond, which closes an S(6 ring. The pyridine N atom and methyl group lie to opposite sides of the molecule. In the crystal, the molecules are linked into a zigzag chain propagating in [0-11] by weak C—H...O hydrogen bonds.

  8. 9-Benzyl-6-benzylsulfanyl-9H-purin-2-amine

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    Maywan Hariono

    2014-03-01

    Full Text Available In the title compound, C19H17N5S, the dihedral angles between the purine ring system (r.m.s. deviation = 0.009 Å and the S-bound and methylene-bound phenyl rings are 74.67 (8 and 71.28 (7°, respectively. In the crystal, inversion dimers linked by pairs of N—H...N hydrogen bonds generate R22(8 loops. C—H...N interactions link the dimers into (100 sheets.

  9. 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].

  10. 6,8-Dibromoquinoline

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    Ísmail Çelik

    2010-11-01

    Full Text Available The title molecule, C9H5Br2N, is almost planar, with an r.m.s. deviation of 0.027 Å. The dihedral angle between the aromatic rings is 1.5 (3°. In the crystal, π–π stacking interactions are present between the pyridine and benzene rings of adjacent molecules [centroid–centroid distances = 3.634 (4 Å], and short Br...Br contacts [3.4443 (13 Å] occur.

  11. 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.

  12. Theoretical model to the Raman spectrum of B2O3

    International Nuclear Information System (INIS)

    Barrio, R.A.

    1984-01-01

    In this paper we report a new theory that reproduces qualitatively well the Raman spectrum of v-B 2 O 3 . The basic idea is that one can find the thermodinamically averaged Green's function for a Bethe lattice, with a Born Hamiltonian, with dihedral angles totally random. In extension one constructs a Bethe lattice of rings and solve the equations of motion for Green's functions at the Boron sites, bridging oxygens and oxygens in the rings. (M.W.O.) [pt

  13. 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.

  14. (4-Methylphenyl[2-(thiophen-2-ylcarbonylphenyl]methanone

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    V. Silambarasan

    2011-09-01

    Full Text Available The crystal studied of the title compound, C19H14O2S, was an inversion twin with a 0.7 (1:0.3 (1 domain ratio. The central benzene ring makes dihedral angles of 63.31 (9 and 60.86 (9°, respectively, with the 4-methylphenyl and thiophene rings. In the crystal, molecules are linked by weak intermolecular C—H...O hydrogen bonds and S...π [3.609 (3 Å] interactions.

  15. 4-Hydroxy-3-[(2E-3-(3,4,5-trimethoxyphenylprop-2-enoyl]-2H-chromen-2-one

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    Lassaad Mechi

    2009-07-01

    Full Text Available A new chalcone of the coumarin, C21H18O7, containing an annulated α-pyrone ring, was obtained by condensation of the borate complex of acyl(hydroxycoumarin with trimethoxybenzaldehyde. The structure exhibits intramolecular hydrogen bonding between the hydroxyl oxygen and the ketonic oxygen in the coumarin group. The bicyclic coumarin fragment and the benzene ring form a dihedral angle of 17.1 (4°. The crystal packing involves dimers interconnected by C—H...O hydrogen bonding.

  16. Methyl 4′,5-dichloro-2-hydroxy-4,6-dimethylbiphenyl-3-carboxylate

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    Muhammad Adeel

    2012-04-01

    Full Text Available In the title compound, C16H14Cl2O3, the dihedral angle between the mean planes of the two benzene rings is 55.30 (5°. The methyl ester group lies within the ring plane due to an intramolecular O—H...O hydrogen bond [maximum deviation from the C8O2 mean plane is 0.0383 (13 Å]. In the crystal, molecules are held together by rather weak C—H...O hydrogen bonds.

  17. 2,5-Bis{2,2-bis[4-(dimethylaminophenyl]ethenyl}-N,N′-diphenyl-N,N′-dipropylbenzene-1,4-diamine

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    Volker Schmitt

    2011-04-01

    Full Text Available The title compound, C60H68N6, was prepared by Horner olefination of a terephthaldialdehyde and a diarylmethyl phosphonate. There is one half-molecule, located on an inversion centre, in the asymmetric unit. The dihedral angle between the plane of the vinylene unit and the central ring is 36.79 (15°, while those between the vinylene unit and the lateral phenyl rings are 53.04 (10 and 53.74 (9°.

  18. Dimethyl 5,5′-methylenebis(2-hydroxybenzoate

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    Artur M. S. Silva

    2012-05-01

    Full Text Available In the title compound, C17H16O6, the two methyl salicylate moieties are related by crystallographic twofold rotational symmetry with the two benzene rings close to being perpendicular [inter-ring dihedral angle = 86.6 (8°]. Intramolecular phenolic O—H...O hydrogen bonds with carboxyl O-atom acceptors are present, with these groups also involved in centrosymmetric cyclic intermolecular O—H...O hydrogen-bonding associations [graph set R22(4], giving infinite chains extending across (101.

  19. Ring closure in actin polymers

    Energy Technology Data Exchange (ETDEWEB)

    Sinha, Supurna, E-mail: supurna@rri.res.in [Raman Research Institute, Bangalore 560080 (India); Chattopadhyay, Sebanti [Doon University, Dehradun 248001 (India)

    2017-03-18

    We present an analysis for the ring closure probability of semiflexible polymers within the pure bend Worm Like Chain (WLC) model. The ring closure probability predicted from our analysis can be tested against fluorescent actin cyclization experiments. We also discuss the effect of ring closure on bend angle fluctuations in actin polymers. - Highlights: • Ring closure of biopolymers. • Worm like chain model. • Predictions for experiments.

  20. 1-[(Oxiran-2-ylmethyl]-3-phenyl-1,2-dihydroquinoxalin-2-one

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    Nadeem Abad

    2018-04-01

    Full Text Available The asymmetric unit of the title compound, C17H14N2O2, consists of two independent molecules differing mainly in the orientations of the phenyl and oxirane substituents. In the first molecule, the dihedral angle between the dihydroquinoxaline ring system and phenyl ring is 28.4 (2° and the N—C—C—O torsion angle is 87.8 (5°; corresponding data for the second molecule are 23.1 (2 and −85.6 (5°, respectively. In the crystal, offset π-stacking interactions between the dihydroquinoxaline moieties form oblique stacks, which are connected into layers parallel to the bc plane by C—H...O hydrogen bonds and C—H...π(ring interactions. Additional C—H...π(ring interactions tie the layers together. The model was refined as a two-component twin.

  1. Study of improvement in 1st ring`s gas-seal; Top ring no gas seal seino kojo no kento

    Energy Technology Data Exchange (ETDEWEB)

    Ando, H; Tateishi, Y; Fujimura, K; Hitosugi, H [Nippon Piston Ring Co. Ltd., Tokyo (Japan)

    1997-10-01

    The authors studied the effect of an angle of 1st ring twist on the amount of blow-by concerning higher speed/higher output engines for motorcycles. As a result, the authors found the twist made the ring restrained in a ring groove of piston , and confirmed its suitable range for blow-by. By means of the developed optimization method, the authors have achieved significant reduction in blow-by at high engine speed. 1 ref., 9 figs., 2 tabs.

  2. N-{(Z-3-Oxo-3-[(E-(pyridin-2-ylmethyldiazenyl]-1-(thiophen-2-ylprop-1-en-2-yl}benzamide

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    Devinder K. Sharma

    2016-08-01

    Full Text Available In the title compound, C20H16N4O2S, the thiophene ring subtends dihedral angles of 58.6 (3 and 9.8 (3° with the benzamide and pyridine rings, respectively, whereas these two rings are inclined to one another by 59.3 (3°. There is an intramolecular C—H...π interaction present involving the pyridine and benzamide rings. In the crystal, molecules are linked by N—H...O hydrogen bonds, forming chains along the [010] direction. The chains are linked by C—H...S hydrogen bonds and C—H...π interactions, forming sheets parallel to the ab plane.

  3. (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.

  4. Crystal structure of 3-methyl-2,6-bis(4-methyl-1,3-thiazol-5-ylpiperidin-4-one

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    A. Manimaran

    2014-09-01

    Full Text Available In the title compound, C14H17N3OS2, the central piperidinone ring adopts a chair conformation and the thiazole rings are inclined to its mean plane by 80.16 (12 and 67.15 (12°. The O atom and methyl group C atom deviate significantly from the mean plane of the central piperidinone ring, by 0.8138 (2 and 0.3175 (2 Å, respectively. The dihedral angle between the thiazole rings is 51.88 (13°. In the crystal, molecules are linked via C—H...O hydrogen bonds, forming zigzag C(10 chains running parallel to [001].

  5. 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.

  6. (1′S-4-(3,4-Dichlorophenyl-1′-(3,5-dimethoxyphenyl-1,2,3,4-tetrahydronaphthalene-2-spiro-2′-pyrrolizidine-3′-spiro-3′′-indoline-1,2′′-dione

    Directory of Open Access Journals (Sweden)

    S. Sriman Narayanan

    2008-10-01

    Full Text Available In the title compound C37H32Cl2N2O4, the unsubstituted pyrrolidine ring shows a twist conformation whereas the substituted pyrrolidine ring shows an envelope conformation. The dimethoxy benzene ring is perpendicular to the tetralone ring, making a dihedral angle of 89.94 (5°. Molecules are linked into centrosymmetric dimers by N—H...O hydrogen bonds and the crystal structure is stabilized by C—H...π interactions and C—H...O hydrogen bonds. One methoxy group is disordered over two positions with the site occupancy factors of 0.84 (2 and 0.16 (2.

  7. 11-[(E-Benzylidene]-14-hydroxy-8-phenyl-6-thia-3,13-diazaheptacyclo[13.7.1.19,13.02,9.02,14.03,7.019,23]tetracosa-1(22,15(23,16,18,20-pentaen-10-one

    Directory of Open Access Journals (Sweden)

    Raju Suresh Kumar

    2012-07-01

    Full Text Available In the title compound, C34H28N2O2S, the piperidine ring adopts a chair conformation. One of the pyrrolidine rings adopts an envelope conformation with the methylene C atom at the flap whereas the other pyrrolidine ring and the thiazolidine ring adopt half-chair conformations. The mean plane of the dihydroacenaphthylene ring system [maximum deviation = 0.067 (1 Å] makes dihedral angles of 28.31 (5 and 31.32 (6° with the two terminal benzene rings. An intramolecular O—H...N hydrogen bond forms an S(5 ring motif. In the crystal, molecules are linked by C—H...O and C—H...S hydrogen bonds into layers lying parallel to the ac plane.

  8. 3,3′,5,5′-Tetranitrobiphenyl

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    M. A. Avery

    2009-05-01

    Full Text Available The title compound, C12H6N4O8, is a biphenyl system that was synthesized as a building block for a new series of antimalarial compounds. The aromatic rings are oriented at a dihedral angle of 45.5 (2°, and intermolecular short O...O contacts form a chain along the b axis. The strength of the interactions involved in this chain cause one of the rings to be slightly distorted, with the torsion angle between the nitro groups being 23.4 (2°, whereas, in the other ring, both nitro systems are parallel, forming an angle of 9.6 (2° with the plane of the aromatic ring to which they are bound. Furthermore, the three ring C atoms around the ring–ring linkage belong to a plane inclined by 4.5 (1° in relation to the plane containing the other three C atoms, i.e. (NO2–C—C—C(NO2. This distortion of the ring causes uncommonly short intermolecular O...O [3.038 (2 Å] and O...C [3.000 (4 and 3.214 (1 Å] contacts.

  9. Ethyl 27-oxo-15-oxa-2,20-diazahexacyclo[18.6.1.01,8.02,6.09,14.021,26]heptacosa-9,11,13,21,23,25-hexaene-7-carboxylate

    Directory of Open Access Journals (Sweden)

    Devadasan Velmurugan

    2013-01-01

    Full Text Available In the title compound, C27H30N2O4, the pyrrolidine ring adopts a twisted conformation. The indoline ring system is almost perpendicular to the mean plane of the pyrrolidine ring, making a dihedral angle of 81.7 (8°. In the crystal, molecules are linked into centrosymmetric dimers with graph-set motif R22(16 via pairs of C—H...O hydrogen bonds. The terminal ethyl group of the ester group is disordered over two sets of sites, with a site-occupancy ratio of 0.587 (11:0.413 (11.

  10. (E-3-(Anthracen-9-yl-1-(furan-2-ylprop-2-en-1-oneThis paper is dedicated to His Majesty King Bhumibol Adulyadej of Thailand (King Rama IX for his sustainable development of the country.

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    Jirapa Horkaew

    2010-04-01

    Full Text Available In the molecule of the title heteroaryl chalcone derivative, C21H14O2, the almost planar prop-2-en-1-one unit [r.m.s. deviation = 0.0087 (1 Å] forms dihedral angles of 5.81 (7 and 49.85 (6°, respectively, with the furan ring and anthracene ring system. In the crystal structure, the molecules are linked into a two-dimensional network parallel to (100 by C—H...O hydrogen bonds and π...π interactions involving the furan rings [centroid–centroid distance = 3.7205 (6 Å].

  11. 4-Methyl-2-oxo-2H-chromen-7-yl 4-methoxybenzenesulfonate

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    Suman Sinha

    2011-12-01

    Full Text Available In the title compound, C17H14O6S, the 2H-chromene ring is essentially planar, with a maximum deviation of 0.016 (1 Å. The dihedral angle between the 2H-chromene and the benzene rings is 54.61 (5°. The C atom of the methoxy group is close to coplanar with its attached ring [deviation = 0.082 (2 Å]. In the crystal, molecules are connected via C—H...O hydrogen bonds, forming sheets lying parallel to the bc plane. Weak C—H...π interactions are also observed.

  12. 2-Hydroxy-5-nitrobenzaldehyde 2,4-dinitrophenylhydrazone

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    Hoong-Kun Fun

    2008-04-01

    Full Text Available In the title compound, C13H9N5O7, one of the nitro groups is twisted away from the attached benzene ring by 16.21 (8°. The dihedral angle between the two benzene rings is 4.63 (1°. The molecular structure is stabilized by intramolecular N—H...O and O—H...N hydrogen bonds which generate an S(6 ring motif. The molecules pack as layers parallel to the ab plane; molecules of adjacent layers are linked into chains along the [101] direction through N—H...O hydrogen bonds.

  13. Tert-butyl 3-oxo-2,3,4,5,6,7-hexahydro-1H-pyrazolo[4,3-c]pyridine-5-carboxylate

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    Tara Shahani

    2010-01-01

    Full Text Available In the title compound, C11H17N3O3, the pyrazole ring is approximately planar, with a maximum deviation of 0.005 (2 Å, and forms a dihedral angle of 5.69 (13° with the plane through the six atoms of the piperidine ring. In the crystal, pairs of intermolecular N—H...O hydrogen bonds form dimers with neighbouring molecules, generating R22(8 ring motifs. These dimers are further linked into two-dimensional arrays parallel to the bc plane by intermolecular N—H...O and C—H...O hydrogen bonds.

  14. 1-(Benzyloxynaphthalene

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    Perumal Venkatesan

    2011-08-01

    Full Text Available In the title compound, C17H14O, the dihedral angle between the naphthyl ring system and the benzyl group is 83.22 (4°. Both of these moieties are planar, with mean deviations from their least-squares planes, defined by the naphthyl ring C atoms and the O atom, and the phenyl ring C atoms and the benzyl α-C atom, of 0.0176 (1 and 0.0024 (13 Å, respectively. The crystal structure is stabilized by C—H...π and π–π interactions [centroid–centroid distance = 3.7817 (10 Å].

  15. 6-Methoxy-1-(4-methoxyphenyl-1,2,3,4-tetrahydro-9H-β-carbolin-2-ium acetate

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    Mohd Mustaqim Rosli

    2012-05-01

    Full Text Available In the title compound, C19H21N2O2+·C2H3O2−, the 1H-indole ring system is essentially planar [maximum deviation = 0.0257 (14 Å] and forms a dihedral angle of 87.92 (7 Å with the benzene ring attached to the tetrahydropyridinium fragment. The tetrahydropyridinium ring adopts a half-chair conformation. In the crystal, cations and anions are linked by interionic N—H...O, C—H...O and C—H...N hydrogen bonds into chains along the a axis.

  16. 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.

  17. 1-(6-Chloro-2-methyl-4-phenylquinolin-3-yl-3-(3-methoxyphenylprop-2-en-1-one

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    Wan-Sin Loh

    2010-01-01

    Full Text Available In the title compound, C26H20ClNO2, the quinoline ring system is approximately planar with a maximum deviation of 0.028 (2 Å and forms a dihedral angle of 73.84 (5° with the phenyl ring. Two neighbouring molecules are arranged into a centrosymmetric dimer through a pair of intermolecular C—H...Cl interactions. A pair of intermolecular C—H...O hydrogen bonds link two methoxyphenyl groups into another centrosymmetric dimer, generating an R22(8 ring motif. The structure is further stabilized by C—H...π interactions.

  18. Di-n-butyl 4,4′-dihydroxy-3,3′-{[(3aRS,7aRS-2,3,3a,4,5,6,7,7a-octahydro-1H-1,3-benzimidazole-1,3-diyl]bis(methylene}dibenzoate

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    Augusto Rivera

    2011-09-01

    Full Text Available The complete molecule of the title compound, C31H42N2O6, is generated by crystallographic twofold symmetry, with one C atom lying on the axis. The dihedral angle between the aromatic rings is 57.03 (6°. The central heterocyclic ring adopts a half-chair conformation. The molecular conformation is stabilized by two intramolecular O—H...N hydrogen bonds with the N atoms of the heterocyclic ring as the acceptors. In the crystal, molecules are linked into chains along the c axis by non-classical C—H...O hydrogen bonds.

  19. Crystal structure of 3-methoxy-2-[5-(naphthalen-1-yl-4,5-dihydro-1H-pyrazol-3-yl]phenol

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    Dongsoo Koh

    2015-11-01

    Full Text Available In the title compound, C20H18N2O2, the central pyrazoline ring has an envelope conformation with the atom substituted by the naphthalene ring as the flap. It bridges a benzene ring and a naphthalene ring system which are almost normal to one another, making a dihedral angle of 82.03 (6 °. There is an intramolecular O—H...N hydrogen bond forming an S(6 ring motif. In the crystal, molecules are linked by pairs of N—H...π interactions, forming inversion dimers. There are also C—H...π interactions present and the dimers are linked via C—H...O hydrogen bonds, forming ribbons propagating along the a-axis direction.

  20. 3-{2-[(3-{(E-2-[4-(Dimethylaminophenyl]ethenyl}quinoxalin-2-yloxy]ethyl}-1,3-oxazolidin-2-one monohydrate

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    Youssef Ramli

    2012-01-01

    Full Text Available In the title compound, C23H24N4O3·H2O, the 1,3-oxazoline ring is nearly planar [maximum deviation = 0.059 (2 Å] and its mean plane is twisted by 30.12 (8° with respect to the quinoxaline fused-ring system; the benzene ring is nearly coplanar with the quinoxaline fused-ring system [dihedral angle = 2.52 (2°]. The water molecule of crystallization is hydrogen-bond donor to an N atom of the quinoxaline ring system as well as an O atom of the oxazolinone unit, the two hydrogen bonds generating a chain running along the c axis.

  1. 4,4′-Di-tert-butyl-2,2′-bipyridine

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    Tatiana R. Amarante

    2009-08-01

    Full Text Available In the title compound, C18H24N2, the molecular unit adopts a trans conformation around the central C—C bond [N—C—C—N torsion angle of 179.2 (3°], with the two aromatic rings almost coplanar [dihedral angle of only 0.70 (4°]. The crystal packing is driven by co-operative contacts involving weak C—H...N and C—H...π interactions, and also the need to fill effectively the available space.

  2. 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].

  3. 2-(4-Fluoroanilino-3-(2-hydroxyethylquinazolin-4(3H-one

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    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°.

  4. 2,5-Dimethyl-1-phenylsulfonyl-1H-pyrrole-3,4-dicarbaldehyde

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    2009-03-01

    Full Text Available In the title compound, C14H13NO4S, the mean planes of the pyrrole and phenyl rings form a dihedral angle of 88.7 (1°. The aldehyde groups are slightly twisted from the pyrrole plane. In the crystal structure, molecules are linked into a three-dimensional framework by C—H...O hydrogen bonds.

  5. Ethyl 2-allyl-2-(5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7-ylpent-4-enoate

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    Mohamed El Hafi

    2017-09-01

    Full Text Available In the title molecule, C16H20N4O2, the dihedral angle between the planes of the fused rings is 2.26 (8°. In the crystal, [\\overline{2}10] chains of molecules linked by C—H...O and C—H...N hydrogen bonds arise, which are further linked by weak C—H...π interactions.

  6. (E-3-(4-Bromophenyl-1-(3,4-dichlorophenylprop-2-en-1-one

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    Rajni Kant

    2009-04-01

    Full Text Available The molecule of the title compound, C15H9BrCl2O, is shown to be the E isomer, with the 3,4-dichlorobenzoyl and p-bromophenyl substituents in trans positions with respect to the chalcone olefin bond. The molecule is non-planar, the two aromatic rings forming a dihedral angle of 49.58 (1°.

  7. 2-(3-Hydroxybenzylaminoacetic acid

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    Li-Hua Zhi

    2011-07-01

    Full Text Available There are two independent 2-(3-hydroxybenzylaminoacetic acid molecules, C9H11NO3, in the asymmetric unit of the title compound. The dihedral angle between the benzene rings of the two independent molecules is 58.12 (4°. The crystal packing is stablized by intermolecular O—H...O and N—H...O hydrogen bonds.

  8. 1-[1-(4-Chloro-phen-yl)ethyl-idene]carbono-hydrazide.

    Science.gov (United States)

    Du, Lingyun; Du, Lei; Wang, Shuhao

    2009-08-12

    The mol-ecular skeleton of the title mol-ecule, C(9)H(11)ClN(4)O, is essentially planar, the dihedral angle between the ring and the and N/N/C plane being 6.7 (3)°. In the crystal, inter-molecular N-H⋯O and N-H⋯N hydrogen bonds link the mol-ecules into ribbons propagated along [010].

  9. (2E-1-(3-Chlorophenyl-3-(4-chlorophenylprop-2-en-1-one

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    Jerry P. Jasinski

    2009-11-01

    Full Text Available The title compound, C15H10Cl2O, is a chalcone with 3-chlorophenyl and 4-chlorophenyl substituents bonded at the opposite ends of a propenone group, the biologically active region. The dihedral angle between mean planes of these two chloro-substituted benzene rings is 46.7 (7° compared to 46.0 (1 and 32.4 (1° in similar published sructures. The angles between the mean plane of the prop-2-en-1-one group and the mean planes of the 3-chlorophenyl and 4-chlorophenyl rings are 24.1 (2 and 29.63°, respectively. While no classical hydrogen bonds are present, weak intermolecular C—H...π-ring interactions are observed, which contribute to the stability of crystal packing.

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

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    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°.

  11. 4-Methyl-N-(1-methyl-1H-indazol-5-ylbenzenesulfonamide

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    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.

  12. 4,4′-Dimethoxy-2,2′-[(butane-1,4-diyldioxybis(nitrilomethylidyne]diphenol

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    Yin-Xia Sun

    2010-11-01

    Full Text Available The title Schiff base bisoxime compound, C20H24N2O6, lies across an inversion centre and adopts an E configuration with respect to the C=N bond. In the molecule, the oxime group is roughly coplanar with the benzene ring, forming a dihedral angle of 1.77 (2°. An intramolecular O—H...N hydrogen bond forms a six-membered ring with an S(6 motif. Weak intermolecular C—H...O hydrogen bonding is present in the crystal structure.

  13. Vinclozolin: 3-(3,5-di-chloro-phen-yl)-5-ethenyl-5-methyl-1,3-oxazolidine-2,4-dione.

    Science.gov (United States)

    Cho, Seonghwa; Kim, Jineun; Lee, Sangjin; Kim, Tae Ho

    2014-07-01

    In the title compound, C12H9Cl2NO3, which is the fungicide vinclozolin, the dihedral angle between the oxazolidine ring mean plane [r.m.s. deviation = 0.029 Å] and the benzene ring is 77.55 (8)°. In the crystal, mol-ecules are linked via C-H⋯O hydrogen bonds, forming chains along [010]. The chains are linked by short Cl⋯Cl contacts [3.4439 (3) and 3.5798 (3) Å], resulting in a three-dimensional architecture.

  14. 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.

  15. (E-3-[5-(Diphenylaminothiophen-2-yl]-1-(pyridin-3-ylprop-2-en-1-one

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    Rui Li

    2013-09-01

    Full Text Available In the title compound, C24H18N2OS, the pyridine and the two phenyl rings are oriented at dihedral angles of 10.1 (5, 71.7 (6 and 68.7 (5°, respectively, to the central thiophene ring. In the crystal, pairs of weak C—H...O hydrogen bonds link inversion-related molecules, forming dimers. The dimers are linked by further weak C—H...O hydrogen bonds, forming chains running along the a-axis direction.

  16. 3,4-Dimethoxy-4′-nitro-1,1′-biphenyl

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    Wen-Yi Chu

    2012-05-01

    Full Text Available The title compound, C14H13NO4, was prepared through a palladium-catalysed Suzuki–Miyaura coupling reaction. The asymmetric unit comprises two molecules related by pseudo-inversion symmetry. The dihedral angles between the benzene rings in the two molecules are 44.30 (6 and 48.50 (6° while those between the benzene ring and the nitro group are 6.54 (13 and 5.73 (10°. The crystal packing is defined only by Van der Waals interactions.

  17. (2E)-1-(2,6-Dichloro-3-fluoro-phen-yl)-3-phenyl-prop-2-en-1-one.

    Science.gov (United States)

    Praveen, Aletti S; Yathirajan, Hemmige S; Narayana, Badiadka; Gerber, Thomas; Hosten, Eric; Betz, Richard

    2012-04-01

    In the title compound, C(15)H(9)Cl(2)FO, the F atom shows positional disorder over two positions, with site-occupancy factors of 0.747 (4) and 0.253 (4). The dihedral angle between the rings is 86.37 (10)°. In the crystal, C-H⋯O contacts connect the mol-ecules into chains along the c axis. The shortest inter-centroid distance between two aromatic systems is 3.6686 (12) Å and is apparent between the halogenated rings.

  18. 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.

  19. 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.

  20. 4-Chloro-N-(2-chlorobenzoylbenzenesulfonamide

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    B. Thimme Gowda

    2010-06-01

    Full Text Available In the structure of the title compound, C13H9Cl2NO3S, the conformation of the N—H bond in the C—SO2—NH—C(O segment is anti to the C=O bond. The molecule is twisted at the S atom with a torsion angle of 65.7 (2°. The dihedral angle between the sulfonyl benzene ring and the —SO2—NH—C—O segment is 88.5 (1°, and that between the sulfonyl and the benzoyl benzene rings is 58.0 (1°. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers.

  1. rac-Dichlorido[3-ethoxy-3-(1-ethyl-1H-benzimidazol-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole]copper(II

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    Robert T. Stibrany

    2013-02-01

    Full Text Available The title complex, [CuCl2(C21H22N4O], contains a bis(benzimidazole unit with a chiral bridgehead C atom that forms part of a tetrahydropyrrole ring fused to one of the benzimidazoles. The chelate angle is 90.45 (9° and the dihedral angle between the essentially planar benzimidazole fragments is 26.68 (9°. The CuII coordination geometry lies approximately midway between tetrahedral and square planar. Overall, each chiral molecule contains six fused rings, and a racemic mixture is formed with symmetry-related enantiomers. In the crystal, C—H...π and C—H...Cl interactions link molecules into a supramolecular chain along the a-axis direction.

  2. 2-(1H-Benzimidazol-2-ylphenol

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    S. M. Prakash

    2014-02-01

    Full Text Available The title molecule, C13H10N2O, is essentially planar, the maximum deviation from the plane of the non-H atoms being 0.016 (2 Å. The imidazole ring makes a dihedral angle of 0.37 (13° with the attached benzene ring. An intramolecular O—H...N hydrogen bond generates an S(6 ring motif. In the crystal, molecules are linked through N—H...O hydrogen bonds, forming chains propagating in [001]. The crystal packing also features four π–π stacking interactions involving the imidazole ring, fused benzene ring and attached benzene ring system [centroid–centroid distances = 3.6106 (17, 3.6108 (17, 3.6666 (17 and 3.6668 (17 Å].

  3. 7,7′-(3,3′-Dibenzyl-3H,3′H-4,4′-bi-1,2,3-triazole-5,5′-diylbis(4-methyl-2H-chromen-2-one

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    Michael J. Ferguson

    2008-10-01

    Full Text Available The title compound, a bis-5,5′-triazole, C38H28N6O4, was observed as a side-product from the Sharpless–Meldal click reaction of the corresponding coumarin alkyne and benzylazide. Although the compound was present as a minor component, it crystallized in preference to the major product. The two triazole rings are almost orthogonal to each other [dihedral angle = 83.8 (1°]. However the 4 and 4′ coumarin systems are close to coplanar with their respective triazole rings [23.6 (1 and 15.1 (1°]. Each of the benzene rings packs approximately face-to-face with the opposing coumarin ring systems, with interplanar angles of 7.7 (1 and 25.3 (1° and distances of 3.567 (2 and 3.929 (2 Å between the respective centroids of the opposing rings.

  4. Crystal structure of 2-((1E-{2-[bis(2-methylbenzylsulfanylmethylidene]hydrazin-1-ylidene}methyl-6-methoxyphenol

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    Enis Nadia Md Yusof

    2015-04-01

    Full Text Available In the title compound, C25H26N2O2S2, the central CN2S2 atoms are almost coplanar (r.m.s. deviation = 0.0058 Å. One phenyl ring clearly lies to one side of the central plane, while the other is oriented in the plane but splayed. Despite the different relative orientations, the phenyl rings form similar dihedral angles of 64.90 (3 and 70.06 (3° with the central plane, and 63.28 (4° with each other. The benzene ring is twisted with respect to the central plane, forming a dihedral angle of 13.17 (7°. The S2C=N, N—N and N—N=C bond lengths of 1.2919 (19, 1.4037 (17 and 1.2892 (19 Å, respectively, suggest limited conjugation over these atoms; the configuration about the N—N=C bond is E. An intramolecular O—H...N hydrogen bond is noted. In the crystal, phenyl–methoxy C—H...O and phenyl–phenyl C—H...π interactions lead to supramolecular double chains parallel to the b axis. These are connected into a layer via methyl–phenyl C—H...π interactions, and layers stack along the a axis, being connected by weak π–π interactions between phenyl rings [inter-centroid distance = 3.9915 (9 Å] so that a three-dimensional architecture ensues.

  5. Crystal structure of N′-[(E-(1S,3R-(3-isopropyl-1-methyl-2-oxocyclopentylmethylidene]-4-methylbenzenesulfonohydrazide

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    David Tymann

    2015-12-01

    Full Text Available The title compound, C17H24N2O3S, was synthesized in order to determine the relative configuration of the corresponding β-keto aldehyde. In the U-shaped molecule, the five-membered ring approximates an envelope, with the methylene C atom adjacent to the quaternary C atom being the flap, and the methyl and isopropyl substituents lying to the same side of the ring. The dihedral angles between the four nearly coplanar atoms of the five-membered ring and the flap and the aromatic ring are 35.74 (15 and 55.72 (9°, respectively. The bond angles around the S atom are in the range from 103.26 (12 to 120.65 (14°. In the crystal, molecules are linked via N—H...O hydrogen bonds, forming a chain along the a axis.

  6. Bis{μ-4,4′-dimethoxy-2,2′-[propane-1,2-diylbis(nitrilomethylidyne]diphenolato}bis({4,4′-dimethoxy-2,2′-[propane-1,2-diylbis(nitrilomethylidyne]diphenol}manganese(III bis(hexafluoridophosphate

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    Mohammad Hossein Habibi

    2009-08-01

    Full Text Available In the title complex, [Mn2(C19H20N2O42(C19H22N2O42](PF62, the MnIII ion is coordinated by two O [Mn—O = 1.855 (2 and 1.887 (2 Å] and two N [Mn—N = 1.982 (3 and 1.977 (3 Å] atoms from the tetradentate Schiff base ligand and a coordinated axial ligand [Mn—O = 2.129 (2 Å]. The centrosymmetric dimer contains two Jahn–Teller-distorted MnIII ions, each in a nearly octahedral geometry, connected through two phenolate bridges from two ligands. There are two stereogenic centers. The methyl group and the H atom attached to the middle propane C atom are disordered over two positions with occupancy factors in the ratio 0.58:0.42. The crystal is therefore a mixture of two diasteroisomers, viz. RS/SR and RR/SS. In the axial ligand, the two benzene rings form a dihedral angle of 56.97 (5° and the dihedral angle between the two MnNC3O chelate rings is 2.98 (12°

  7. tert-Butyl 2-methyl-2-(4-nitrobenzoylpropanoate

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    Chelsey M. Crosse

    2010-02-01

    Full Text Available The title compound, C15H19NO5, is bent with a dihedral angle of 61.8 (2° between the mean planes of the benzene ring and a group encompassing the ester functionality (O=C—O—C. The dihedral angle of 0.8 (2° between the mean planes of the nitro group and the benzene ring indicates near coplanarity. In the crystal, each molecule is linked to four adjacent molecules by weak C—H...O hydrogen-bonding interactions. Both benzene H atoms ortho to the ketone O atom form C—H...O hydrogen bonds with the keto O atoms of two neighboring molecules (of the keto and ester groups, respectively, and the two other interactions involve the H atoms from a methyl group of the dimethyl residue, displaying C—H...O interactions with the O atoms of the nitro groups. These four interactions for each molecule lead to the formation of two-dimensional sheets with a hydrophilic interior, held together by weak hydrogen-bonded interactions, and a hydrophobic exterior composed of protruding methyl groups which interstack with the methyl groups in adjacent sheets.

  8. N-[3-(Benzenesulfonamidopropyl]benzenesulfonamide

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    Tahir Ali Sheikh

    2011-07-01

    Full Text Available In the title compound, C15H18N2O4S2, the dihedral angle between the aromatic rings is 71.8 (2°. The conformation of the central N—C—C—C—N fragment is gauche–gauche [torsion angles = 72.5 (5 and 65.7 (5°]. Both N atoms adopt pyramidal geometries. In the crystal, molecules are linked by N—H...O hydrogen bonds, generating (001 sheets, and weak C—H...O interactions consolidate the packing.

  9. N-Benzoyl-2-nitrobenzenesulfonamide

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    P. A. Suchetan

    2012-02-01

    Full Text Available In the title compound, C13H10N2O5S, the N—C bond in the C—SO2—NH—C segment has gauche torsion angles with respect to the S=O bonds. The conformation between the N—H bond and the ortho-nitro group in the sulfonyl benzene ring is syn. The molecule is twisted at the S—N bond with a torsion angle of −63.4 (2°. The sulfonyl benzene ring is tilted by 77.1 (1° relative to the —SO2—NH—C—O segment. The dihedral angle between the sulfonyl and the benzoyl benzene rings is 88.6 (1°. In the crystal, pairs of N—H...O(S hydrogen bonds link the molecules into inversion dimers, which are linked by weak C—H...O and C—H...π interactions along the b axis.

  10. 3,6-Dibromo-9-(4-tert-butylbenzyl-9H-carbazole

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    Duan-Lin Cao

    2008-08-01

    Full Text Available In the title compound, C23H21Br2N, which was synthesized by the N-alkylation of 1-tert-butyl-4-(chloromethylbenzene with 3,6-dibromo-9H-carbazole, the asymmetric unit contains two unique molecules. Each carbazole ring system is essentially planar, with mean deviations of 0.0077 and 0.0089 Å for the two molecules. The carbazole planes make dihedral angles of 78.9 (2 and 81.8 (2° with the planes of the respective benzene rings.

  11. 2-Isobutyl-6-(4-methoxyphenylimidazo[2,1-b][1,3,4]thiadiazole

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    Hoong-Kun Fun

    2011-02-01

    Full Text Available In the title compound, C15H17N3OS, the dihedral angle between the statistically planar imidazo[2,1-b][1,3,4]thiadiazole fused-ring system (r.m.s. deviation = 0.002 Å and the methyoxbenzene ring is 4.52 (6°. In the crystal, molecules are arranged into columns and stacked down the a axis. The crystal structure is stabilized by weak C—H...π and π–π interactions [centroid–centroid separations = 3.6053 (8 and 3.7088 (7 Å].

  12. 3′,7′,7′-Trimethyl-1′-phenyl-5′,6′,7′,8′-tetrahydrospiro[indoline-3,4′-(1H,4H-pyrazolo[3,4-b]chromene]-2,5′-dione

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    Li-Qin Zhao

    2010-12-01

    Full Text Available The title spirooxindole compound, C26H23N3O3, was prepared by the reaction of isatin, 3-methyl-1-phenyl-2-pyrazolin-5-one and 5,5-dimethylcyclohexane-1,3-dione in an ethanol solution. The fused cyclohexene ring adopts an envelope conformation. The dihedral angle between the aromatic and pyrazoline rings is 23.70 (8°. An intramolecular C—H...O interaction occurs. The crystal structure is stabilized by N—H...N hydrogen-bonding interactions, leading to a zigzag chain along the b axis.

  13. 3-Ethylsulfinyl-2-(4-iodophenyl-5-methyl-1-benzofuran

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    Hong Dae Choi

    2010-08-01

    Full Text Available In the title compound, C17H15IO2S, the 4-iodophenyl ring makes a dihedral angle of 35.39 (8° with the plane of the benzofuran fragment. In the crystal, molecules are linked by intermolecular C—H...O and C—H...π interactions, and an I...O contact [3.378 (2 Å]. The crystal structure also exhibits aromatic π–π interactions between the benzene rings of neighbouring molecules [centroid–centroid distance = 3.495 (3 Å].

  14. Methyl 3′,5′-dimethoxybiphenyl-4-carboxylate

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    Sami Nummelin

    2013-03-01

    Full Text Available In the title compound, C16H16O4, the dihedral angle between the benzene rings is 28.9 (2°. In the crystal, molecules are packed in layers parallel to the b axis in which they are connected via weak intermolecular C—H...O contacts. Face-to-face π–π interactions also exist between the benzene rings of adjacent molecules, with centroid–centroid and plane-to-plane shift distances of 3.8597 (14 and 1.843 (2 Å, respectively.

  15. 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

  16. 4-Methylbenzenecarbothioamide

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    Saqib Ali

    2010-06-01

    Full Text Available In the title molecule, C8H9NS, the mean plane of the carbothioamide group is twisted slightly with respect to the mean plane of the benzene ring, making a dihedral angle of 17.03 (10°. The crystal structure is stabilized by intermolecular N—H...S hydrogen bonds, resulting in the formation of eight-membered rings lying about inversion centers and representing R22(8 and R42(8 motifs. Futhermore, these hydrogen bonds build up chains parallel to the b axis.

  17. Ethyl 2-[(5Z-5-(4-methylbenzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

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    Karrouchi Khalid

    2016-06-01

    Full Text Available In the title molecule, C15H15NO4S, the dihedral angle between the almost planar heterocyclic ring (r.m.s. deviation = 0.027 Å and the benzene ring is 5.33 (8°. The chain of the ester group adopts an extended conformation [C—O—C—C = −174.80 (14°]. In the crystal, inversion dimers linked by pairs of C—H...O hydrogen bonds generate R22(10 loops and further such bonds connect the dimers into `stair-step' chains propagating in [100].

  18. Vinclozolin: 3-(3,5-dichlorophenyl-5-ethenyl-5-methyl-1,3-oxazolidine-2,4-dione

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    Seonghwa Cho

    2014-07-01

    Full Text Available In the title compound, C12H9Cl2NO3, which is the fungicide vinclozolin, the dihedral angle between the oxazolidine ring mean plane [r.m.s. deviation = 0.029 Å] and the benzene ring is 77.55 (8°. In the crystal, molecules are linked via C—H...O hydrogen bonds, forming chains along [010]. The chains are linked by short Cl...Cl contacts [3.4439 (3 and 3.5798 (3 Å], resulting in a three-dimensional architecture.

  19. Methyl (2Z-2-{[N-(2-formylphenyl-4-methylbenzenesulfonamido]methyl}-3-(naphthalen-1-ylprop-2-enoate

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    R. Madhanraj

    2012-02-01

    Full Text Available In the title compound, C29H25NO5S, the sulfonyl-bound benzene ring forms dihedral angles of 42.1 (1 and 48.5 (1°, respectively, with the formyl-substituted benzene ring and the naphthalene residue. In the crystal, pairs of C—H...O interactions lead to the formation of R22(10 inversion dimers, which are linked by further C—H...O interactions into supramolecular tapes running along [100]. The crystal packing is further stabilized by C—H...π interactions.

  20. Dichloridobis[1-(2,4,6-trimethylphenyl-1H-imidazole-κN3]copper(II

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    Yantao Zhang

    2013-11-01

    Full Text Available In the title complex, [CuCl2(C12H14N22], the Cu2+ cation is situated on an inversion centre and is coordinated by two N atoms from symmetry-related 1-mesityl-1H-imidazole ligands and by two chloride anions in a slightly distorted square-planar geometry. In the organic ligand, the dihedral angle between the benzene ring of the mesityl moiety and the imidazole ring is 76.99 (18°. Weak intramolecular C—H...Cl hydrogen-bonding interactions consolidate the molecular conformation.

  1. 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.

  2. 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.

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

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    H. S. Yathirajan

    2011-10-01

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

  4. 2,2′-Dimethyl-4,4′-bipyridine

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    Wilhelm Seichter

    2008-07-01

    Full Text Available In the crystal structure of the title compound, C12H12N2, the molecule is twisted around the central C—C bond, with a dihedral angle of 8.32 (5° between the mean planes of the pyridyl rings. The crystal structure is stabilized by arene stacking interactions, with a distance of 3.81 (1 Å between the ring centroids.

  5. (E-2-{[(4-Anilinophenylimino]methyl}-4-bromo-5-fluorophenol

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    Sedanur Kalecik

    2017-12-01

    Full Text Available In the title compound, C19H14BrFN2O, the dihedral angles between the central benzene ring and the pendant trisubstituted ring and phenyl group are 25.7 (2 and 51.7 (2°, respectively. The molecular conformation is influenced by an intramolecular O—H...N hydrogen bond. In the crystal, N—H...O hydrogen bonds link molecules into C(11 chains propagating in [100] and weak aromatic π–π stacking is also observed [centroid–centroid separation = 3.682 (3 Å

  6. 4-Methoxy-2-{(E-[(thiophen-2-ylmethylimino]methyl}phenol

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    Esen Nur Kantar

    2012-09-01

    Full Text Available The title Schiff base, C13H13NO2S, adopts the phenol–imine tautomeric form and reveals an intramolecular O—H...N hydrogen bond involving the hydroxy group and the imino N atom, forming an S(6 ring. The molecule is highly twisted with respect to the central imine group, which is reflected in the dihedral angle of 67.83 (10° formed by the thienyl and phenol rings. The crystal packing is characterized by weak C—H...O and C—H...π interactions.

  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. 1-(3-Methoxyphenyl-2-(phenylsulfonylethan-1-one

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    Sammer Yousuf

    2012-08-01

    Full Text Available In the title compound, C15H14O4S, the dihedral angle between the benzene and phenyl rings is 88.74 (10°. In the crystal, molecules are linked into a three-dimensional network by C—H...O hydrogen bonds and π–π stacking interactions [centroid–centroid distances = 3.6092 (13–3.8651 (13 Å].

  9. 1,5-Bis(4-chlorophenyl-3-[4-(dimethylaminophenyl]pentane-1,5-dione

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    2009-03-01

    Full Text Available In the title molecule, C25H23Cl2NO2, the central benzene ring forms dihedral angles of 81.88 (7 and 89.22 (7° with the two 4-chlorophenyl fragments. The crystal packing exhibits weak intermolecular C—H...O hydrogen bonds and π–π interactions [centroid–centroid distance 3.724 (3 Å].

  10. 1-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H-one

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    Mohamed El Hafi

    2018-03-01

    Full Text Available The title molecule, C6H6N4O, is essentially planar [dihedral angle between the rings = 0.46 (9°]. The crystal structure consists of sheets of molecules lying parallel to (\\overline{1}11 formed by a combination of N—H...O, C—H...O and C—H...H hydrogen bonds. The sheets are connected through π–π stacking interactions.

  11. 2-(4-Bromophenyl-2-oxoethyl 2-methylbenzoate

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    Hoong-Kun Fun

    2011-11-01

    Full Text Available In the title compound, C16H13BrO3, the dihedral angle formed between the bromo- and methyl-substituted benzene rings is 66.66 (8°. In the crystal, molecules are linked by intermolecular C—H...O hydrogen bonds, forming a two-dimensional network parallel to the ac plane. The crystal packing is further consolidated by C—H...π interactions.

  12. cis-Tetrachloridobis(1H-imidazole-κN3platinum(IV

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    Vadim Yu. Kukushkin

    2012-05-01

    Full Text Available In the title complex, cis-[PtCl4(C3H4N22], the PtIV ion lies on a twofold rotation axis and is coordinated in a slightly distorted octahedral geometry. The dihedral angle between the imidazole rings is 69.9 (2°. In the crystal, molecules are linked by N—H...Cl hydrogen bonds, forming a three-dimensional network.

  13. Crystal structure of diaquabis(N,N-diethylnicotinamide-κN1bis(2,4,6-trimethylbenzoato-κO1cobalt(II

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    Gülçin Şefiye Aşkın

    2016-04-01

    Full Text Available The centrosymmetric molecule in the monomeric title cobalt complex, [Co(C10H11O22(C10H14N2O2(H2O2], contains two water molecules, two 2,4,6-trimethylbenzoate (TMB ligands and two diethylnicotinamide (DENA ligands. All ligands coordinate to the CoII atom in a monodentate fashion. The four O atoms around the CoII atom form a slightly distorted square-planar arrangement, with the distorted octahedral coordination sphere completed by two pyridine N atoms of the DENA ligands. The dihedral angle between the planar carboxylate group and the adjacent benzene ring is 84.2 (4°, while the benzene and pyridine rings are oriented at a dihedral angle of 38.87 (10°. The water molecules exhibit both intramolecular (to the non-coordinating carboxylate O atom and intermolecular (to the amide carbonyl O atom O—H...O hydrogen bonds. The latter lead to the formation of layers parallel to (100, enclosing R44(32 ring motifs. These layers are further linked via weak C—H...O hydrogen bonds, resulting in a three-dimensional network. One of the two ethyl groups of the DENA ligand is disordered over two sets of sites with an occupancy ratio of 0.490 (13:0.510 (13.

  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. 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].

  16. N-(2,4-Dichlorophenyl-1,3-thiazol-2-amine

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    Ayesha Babar

    2012-09-01

    Full Text Available In the title molecule, C9H6Cl2N2S, the mean planes of the benzene and thiazole rings make a dihedral angle of 54.18 (8°. In the crystal, molecules are joined into dimers with an R22(8 ring motif by pairs of N—H...N hydrogen bonds. These dimers are linked by C—H...Cl interactions into layers parallel to (011. The thiazole rings form columns along the c-axis direction, with a centroid–centroid separation of 3.8581 (9 Å, indicating π–π interactions. An intramolecular C—H...S contact also occurs.

  17. Ethyl 2-(6-bromo-2-phenyl-1H-imidazo[4,5-b]pyridin-1-ylacetate

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    Mohammed Yassin Hjouji

    2016-05-01

    Full Text Available In the title compound, C16H14BrN3O2, the fused-ring system is essentially planar, with the largest deviation from the mean plane being 0.0216 (15 Å for the substituted N atom of the five-membered ring, the plane of which makes dihedral angles of 28.50 (7 and 77.48 (7° with the terminal phenyl ring and the ethoxycarbonylmethyl group mean planes, respectively. In the crystal, C—H...N hydrogen bonds link the molecules into inversion dimers. These combine with weak C—H...N contacts to stack the molecules into columns along the b-axis direction.

  18. 4-({[6-(4-Chlorobenzyl-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetyl-3-phenylsydnone

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    Hoong-Kun Fun

    2011-04-01

    Full Text Available In the title syndone (1,2,3-oxadiazol-3-ylium-5-olate compound, C21H16ClN5O4S, the dihedral angle between the benzene and oxadiazole rings is 55.62 (11° and that between the triazine and the chloro-substituted phenyl rings is 82.45 (9°. There is an intramolecular C—H...S hydrogen bond, which generates an S(5 ring motif. In the crystal, inversion dimers linked by pairs of C—H...O hydrogen bonds generate R22(20 loops. The dimers are connected by C—H...N and C—H...O hydrogen bonds.

  19. (2E-1-(4-Aminophenyl-3-(2-thienylprop-2-en-1-one ethanol hemisolvate

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    Hoong-Kun Fun

    2009-10-01

    Full Text Available In the title compound, C13H11NOS·0.5C2H6O, the chalcone derivative is close to planar, the dihedral angle between the thiophene and 4-aminophenyl rings being 3.1 (2°. The thiophene ring is disordered over two orientations with occupancies of 0.842 (3 and 0.158 (3. In the crystal structure, molecules are linked into chains along the b axis by N—H...O hydrogen bonds. The chains are crosslinked via N—H...π interactions involving the thiophene ring. The ethanol solvent molecule is also disordered over two positions, each with an occupancy of 0.25.

  20. 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.

  1. 1-Benzyl-5-bromoindoline-2,3-dione

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    Yassine Kharbach

    2016-04-01

    Full Text Available In the title compound, C15H10BrNO2, the indoline ring system, the two ketone O atoms and the Br atom lie in a common plane, with the largest deviation from the mean plane being 0.073 (1 Å for the Br atom. The fused-ring system is nearly perpendicular to the benzyl ring, as indicated by the dihedral angle between them of 74.58 (10°. In the crystal, molecules are linked by weak C—H...O hydrogen bonds and by π–π interactions [inter-centroid distance = 3.625 (2 Å], forming a two-dimensional structure.

  2. From bicycle chain ring shape to gear ratio: algorithm and examples.

    Science.gov (United States)

    van Soest, A J

    2014-01-03

    A simple model of the bicycle drive system with a non-circular front chain ring is proposed and an algorithm is devised for calculation of the corresponding Gear Ratio As a Function Of Crank Angle (GRAFOCA). It is shown that the true effective radius of the chain ring is always the perpendicular distance between the crank axis and the line through the chain segment between the chain ring and the cog. It is illustrated that the true effective radius of the chain ring at any crank angle may differ substantially from the maximum vertical distance between the crank axis and the chain ring circumference that is used as a proxy for the effective chain ring radius in several studies; in particular, the crank angle at which the effective chain ring radius is maximal as predicted from the latter approach may deviate by as much as 0.30 rad from the true value. The algorithm proposed may help in designing chain rings that achieve the desired GRAFOCA. © 2013 Published by Elsevier Ltd. All rights reserved.

  3. Novel concept of enzyme selective nicotinamide adenine dinucleotide (NAD)-modified inhibitors based on enzyme taxonomy from the diphosphate conformation of NAD.

    Science.gov (United States)

    Fujii, Mikio; Kitagawa, Yasuyuki; Iida, Shui; Kato, Keisuke; Ono, Machiko

    2015-11-15

    The dihedral angle θ of the diphosphate part of NAD(P) were investigated to distinguish the differences in the binding-conformation of NAD(P) to enzymes and to create an enzyme taxonomy. Furthermore, new inhibitors with fixed dihedral angles showed that enzymes could recognize the differences in the dihedral angle θ. We suggest the taxonomy and the dihedral angle θ are important values for chemists to consider when designing inhibitors and drugs that target enzymes. Copyright © 2015 Elsevier Ltd. All rights reserved.

  4. Freeman-Durden Decomposition with Oriented Dihedral Scattering

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    Yan Jian

    2014-10-01

    Full Text Available In this paper, when the azimuth direction of polarimetric Synthetic Aperature Radars (SAR differs from the planting direction of crops, the double bounce of the incident electromagnetic waves from the terrain surface to the growing crops is investigated and compared with the normal double bounce. Oriented dihedral scattering model is developed to explain the investigated double bounce and is introduced into the Freeman-Durden decomposition. The decomposition algorithm corresponding to the improved decomposition is then proposed. The airborne polarimetric SAR data for agricultural land covering two flight tracks are chosen to validate the algorithm; the decomposition results show that for agricultural vegetated land, the improved Freeman-Durden decomposition has the advantage of increasing the decomposition coherency among the polarimetric SAR data along the different flight tracks.

  5. 2-Aminobenzoic acid–4-(pyridin-4-yldisulfanyl)pyridine (1/1)

    OpenAIRE

    Hadi D. Arman; Trupta Kaulgud; Edward R. T. Tiekink

    2011-01-01

    The title 1:1 co-crystal, C7H7NO2·C10H8N2S2, features a highly twisted 4-(pyridin-4-yldisulfanyl)pyridine molecule [dihedral angle between the pyridine rings = 89.06 (10)°]. A small twist is evident in the 2-aminobenzoic acid molecule, with the C—C—C—O torsion angle being −7.7 (3)°. An N—H...O hydrogen bond occurs in the 2-aminobenzoic acid molecule. In the crystal, molecules are linked by O&#...

  6. 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

    Directory of Open Access Journals (Sweden)

    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.

  7. 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.

  8. (1R,2R-N,N′-Bis(ferrocenylmethyl-1,2-diphenylethane-1,2-diamine

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    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°].

  9. 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.

  10. 2,2′-[Biphenyl-2,2′-diylbis(oxy]diacetic acid monohydrate

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    Kuldip Singh

    2008-10-01

    Full Text Available In the crystal structure of the title compound, C16H14O6·H2O, the dihedral angle between the benzene rings is 60.8 (3°. Molecules are linked through a bifurcated O—H...O hydrogen bond, forming a zigzag chain along the b axis. The chains are further linked by O—H...O hydrogen bonds mediated by water molecules.

  11. (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°.

  12. 2-[(2-Chlorobenzylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

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    Abdullah M. Asiri

    2011-09-01

    Full Text Available In the title compound, C16H13ClN2S, the mean planes fitted through all non-H atoms of the heterocyclic five-membered and the benzene rings are oriented at a dihedral angle of 5.19 (7°. In the crystal, a weak C—H...π interaction occurs, along with weak π–π interactions [cenroid–centroid distance = 3.7698 (11 Å].

  13. cis-Tetra­chloridobis(1H-imidazole-κN 3)platinum(IV)

    Science.gov (United States)

    Bokach, Nadezhda A.; Kukushkin, Vadim Yu.; Izotova, Yulia A.; Usenko, Natalia I.; Haukka, Matti

    2012-01-01

    In the title complex, cis-[PtCl4(C3H4N2)2], the PtIV ion lies on a twofold rotation axis and is coordinated in a slightly distorted octa­hedral geometry. The dihedral angle between the imidazole rings is 69.9 (2)°. In the crystal, mol­ecules are linked by N—H⋯Cl hydrogen bonds, forming a three-dimensional network. PMID:22590070

  14. 1,2-Bis(2-methoxy-6-formylphenoxyethane

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    Hongqi Li

    2011-02-01

    Full Text Available In the title compound [systematic name: 3,3′-dimethoxy-2,2′-(ethane-1,2-diyldioxydibenzaldehyde], C18H18O6, prepared from 1,2-dibromoethane and ortho-vanillin in the presence of sodium carbonate, the two vanillin units are linked via a CH2–CH2 bridge. The two benzene rings are inclined at a dihedral angle of 41.6 (5°.

  15. 2-(Dimethylaminoanthraquinone

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    Zhuan Fei

    2010-12-01

    Full Text Available The molecule of the title compound, C16H13NO2, is almost planar, with a maximum deviation of 0.013 (2 Å from the best plane; the dihedral angle between the two aromatic rings is 1.06 (1°. In the crystal, molecules are linked through weak intramolecular C—H...O interactions, forming chains running parallel to [10overline{1}].

  16. (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.

  17. Resorcinol ninhydrin complex: 1,5,9-trihydroxy-8-oxatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,10(15,11,13-hexaen-16-one

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    B. Sridhar

    2012-05-01

    Full Text Available In the title compound, C15H10O5, the cyclopentanone (r.m.s. deviation = 0.049 Å and oxolane (r.m.s. deviation = 0.048 Å rings make a dihedral angle of 67.91 (4°. An intramolecular O—H...O hydrogen bond is observed. In the crystal, molecules associate via O—H...O hydrogen bonds, forming a three-dimensional network.

  18. 1-[1-(4-Chloro­phen­yl)ethyl­idene]carbono­hydrazide

    Science.gov (United States)

    Du, Lingyun; Du, Lei; Wang, Shuhao

    2009-01-01

    The mol­ecular skeleton of the title mol­ecule, C9H11ClN4O, is essentially planar, the dihedral angle between the ring and the and N/N/C plane being 6.7 (3)°. In the crystal, inter­molecular N—H⋯O and N—H⋯N hydrogen bonds link the mol­ecules into ribbons propagated along [010]. PMID:21577542

  19. Modeling Bottom-Up Visual Attention Using Dihedral Group D4 §

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    Puneet Sharma

    2016-08-01

    Full Text Available In this paper, first, we briefly describe the dihedral group D 4 that serves as the basis for calculating saliency in our proposed model. Second, our saliency model makes two major changes in a latest state-of-the-art model known as group-based asymmetry. First, based on the properties of the dihedral group D 4 , we simplify the asymmetry calculations associated with the measurement of saliency. This results is an algorithm that reduces the number of calculations by at least half that makes it the fastest among the six best algorithms used in this research article. Second, in order to maximize the information across different chromatic and multi-resolution features, the color image space is de-correlated. We evaluate our algorithm against 10 state-of-the-art saliency models. Our results show that by using optimal parameters for a given dataset, our proposed model can outperform the best saliency algorithm in the literature. However, as the differences among the (few best saliency models are small, we would like to suggest that our proposed model is among the best and the fastest among the best. Finally, as a part of future work, we suggest that our proposed approach on saliency can be extended to include three-dimensional image data.

  20. Modeling the intermolecular interactions: molecular structure of N-3-hydroxyphenyl-4-methoxybenzamide.

    Science.gov (United States)

    Karabulut, Sedat; Namli, Hilmi; Kurtaran, Raif; Yildirim, Leyla Tatar; Leszczynski, Jerzy

    2014-03-01

    The title compound, N-3-hydroxyphenyl-4-methoxybenzamide (3) was prepared by the acylation reaction of 3-aminophenol (1) and 4-metoxybenzoylchloride (2) in THF and characterized by ¹H NMR, ¹³C NMR and elemental analysis. Molecular structure of the crystal was determined by single crystal X-ray diffraction and DFT calculations. 3 crystallizes in monoclinic P2₁/c space group. The influence of intermolecular interactions (dimerization and crystal packing) on molecular geometry has been evaluated by calculations performed for three different models; monomer (3), dimer (4) and dimer with added unit cell contacts (5). Molecular structure of 3, 4 and 5 was optimized by applying B3LYP method with 6-31G+(d,p) basis set in gas phase and compared with X-ray crystallographic data including bond lengths, bond angles and selected dihedral angles. It has been concluded that although the crystal packing and dimerization have a minor effect on bond lengths and angles, however, these interactions are important for the dihedral angles and the rotational conformation of aromatic rings. Copyright © 2013 Elsevier Inc. All rights reserved.

  1. 1,3-Dinitrosoimidazolidine

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    Augusto Rivera

    2012-08-01

    Full Text Available The title compound, C3H6N4O2, exhibits partial disorder with the refined occupancy ratios of the two components being 0.582 (5:0.418 (5. In the major component, the nitroso groups have a relative syn spatial arrangement [O=N...N=O pseudo-torsion angle = 1.1 (4°], whereas the other component has an anti disposition [177.6 (1°]. The N—N=O moieties are almost coplanar with a dihedral angle of 5.3 (3°, while in the minor occupied set of atoms, this angle is 8 (1°. In both components, the imidazolidine ring adopts a twisted conformation on the C—C bond and the crystal structure shows the strain of this ring according to the N—CH2—CH2—N torsion angles [25.9 (5 and −23.8 (7°]. In the crystal, molecules are linked by weak C—H...O hydrogen bonds.

  2. 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.

  3. N-[(1,3-Benzodioxol-5-ylmethyl]benzenesulfonamide: an analogue of capsaicin

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    Stella H. Maganhi

    2013-11-01

    Full Text Available The title compound, C14H13NO4S, an analogue of capsaicin, differs from the latter by having a 1,3-benzodioxole ring rather than a 2-methoxyphenol moiety, and having a benzenesulfonamide group instead of an aliphatic amide chain. The five-membered ring is in an envelope conformation with the methylene C atom lying 0.221 (6 Å out of the plane formed by the other four atoms. The dihedral angle between the phenyl ring and the mean plane of the 1,3-benzodioxole fused-ring system is 84.65 (4°. In the crystal, molecules aggregate into supramolecular layers in the ac plane through C—H...O, N—H...O and C—H...π interactions.

  4. Crystal structure of 2,3-bis(4-methylphenylbenzo[g]quinoxaline

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    Young-Inn Kim

    2018-04-01

    Full Text Available The title compound, C26H20N2, was obtained during a search for new π-extended ligands with the potential to generate efficient phosphors with iridium(III for organic light-emitting devices (OLEDs. The benzoquinoxaline ring system is almost planar (r.m.s. deviation = 0.076 Å. A pseudo-twofold rotation axis runs through the midpoints of the C2—C3 and C9—C10 bonds. The two phenyl rings are twisted relative to the benzoquinoxaline ring system, making dihedral angles of 53.91 (4 and 36.86 (6°. In the crystal, C—H...π (arene interactions link the molecules, but no π–π interactions between aromatic rings are observed.

  5. Crystal structures of (Z-5-[2-(benzo[b]thiophen-2-yl-1-(3,5-dimethoxyphenylethenyl]-1H-tetrazole and (Z-5-[2-(benzo[b]thiophen-3-yl-1-(3,4,5-trimethoxyphenylethenyl]-1H-tetrazole

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    Narsimha Reddy Penthala

    2016-05-01

    Full Text Available (Z-5-[2-(Benzo[b]thiophen-2-yl-1-(3,5-dimethoxyphenylethenyl]-1H-tetrazole methanol monosolvate, C19H16N4O2S·CH3OH, (I, was prepared by the reaction of (Z-3-(benzo[b]thiophen-2-yl-2-(3,5-dimethoxyphenylacrylonitrile with tributyltin azide via a [3 + 2]cycloaddition azide condensation reaction. The structurally related compound (Z-5-[2-(benzo[b]thiophen-3-yl-1-(3,4,5-trimethoxyphenylethenyl]-1H-tetrazole, C20H18N4O3S, (II, was prepared by the reaction of (Z-3-(benzo[b]thiophen-3-yl-2-(3,4,5-trimethoxyphenylacrylonitrile with tributyltin azide. Crystals of (I have two molecules in the asymmetric unit (Z′ = 2, whereas crystals of (II have Z′ = 1. The benzothiophene rings in (I and (II are almost planar, with r.m.s deviations from the mean plane of 0.0084 and 0.0037 Å in (I and 0.0084 Å in (II. The tetrazole rings of (I and (II make dihedral angles with the mean planes of the benzothiophene rings of 88.81 (13 and 88.92 (13° in (I, and 60.94 (6° in (II. The dimethoxyphenyl and trimethoxyphenyl rings make dihedral angles with the benzothiophene rings of 23.91 (8 and 24.99 (8° in (I and 84.47 (3° in (II. In both structures, molecules are linked into hydrogen-bonded chains. In (I, these chains involve both tetrazole and methanol, and are parallel to the b axis. In (II, molecules are linked into chains parallel to the a axis by N—H...N hydrogen bonds between adjacent tetrazole rings.

  6. 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.

  7. Crystal structure of methyl 2-(2H-1,3-benzodioxol-5-yl-7,9-dibromo-8-oxo-1-oxaspiro[4.5]deca-2,6,9-triene-3-carboxylate

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    Lucimara Julio Martins

    2014-12-01

    Full Text Available The title compound, C18H12Br2O6, was synthesized from Morita–Baylis–Hillman adducts. It incorporates the brominated spiro-hexadienone moiety typically exhibited by compounds of this class that exhibit biological activity. Both the brominated cyclohexadienone and the central five-membered rings are nearly planar (r.m.s. deviations of 0.044 and 0.016 Å, respectively, being almost perpendicularly oriented [interplanar angle = 89.47 (5°]. With respect to the central five-membered ring, the brominated cyclohexadienone ring, the benzodioxol ring and the carboxylate fragment make C—O—C—C, O—C—C—C and C—C—C—O dihedral angles of −122.11 (8, −27.20 (11 and −8.40 (12°, respectively. An intramolecular C—H...O hydrogen bond occurs. In the crystal, molecules are linked by non-classical C—H...O and C—H...Br hydrogen bonds resulting in a molecular packing in which the brominated rings are in a head-to-head orientation, forming well marked planes parallel to the b axis.

  8. Synthesis, characterization and crystal structure of 6-Chloro-4,4‧-dimethyl-2,2‧-bipyridine and 4,4‧-Dimethyl 2,2‧-bipyridine N-Oxide

    Science.gov (United States)

    Conterosito, Eleonora; Magistris, Claudio; Barolo, Claudia; Croce, Gianluca; Milanesio, Marco

    2016-03-01

    The synthesis, the NMR characterization and the crystal structure of 6-Chloro 4,4‧-dimethyl 2,2‧-bipyridine and of the reaction intermediate 4,4‧-Dimethyl 2,2‧-bipyridine N-Oxide are here reported. The target compound crystallizes in the orthorhombic system while the intermediate is monoclinic. In both structures, the molecules are linked by weak interactions. The structure of the reaction intermediate N-oxide is characterized by a dihedral angle between the two phenyl rings of 161.77° while the other is almost planar with a dihedral angle of 179.15°. The crystal packing was investigated, also with the aid of Hirshfeld surface analysis. In the N-oxide reaction intermediate the packing is governed by CH-O interactions, while in the product the packing is simply driven by minimizing the voids and thus maximizing the density, with a prevalence of H•••H and C•••H contacts, as indicated by fingerprint decomposition analysis.

  9. 3,3′-Di-n-butyl-1,1′-(p-phenylenedimethylenediimidazolium bis(hexafluorophosphate

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    Rosenani A. Haque

    2010-04-01

    Full Text Available The asymmetric unit of the title N-heterocyclic carbene compound, C22H32N42+·2PF6−, consists of one half of the N-heterocyclic carbene dication and one hexafluorophosphate anion. The dication lies across a crystallographic inversion center. The imidazole ring is twisted away from the central benzene ring, making a dihedral angle of 76.23 (6°. The hexafluorophosphate anions link the cations into a three-dimensional network via intermolecular C—H...F hydrogen bonds. A weak C—H...π interaction further stabilizes the crystal structure.

  10. meso-4,5-Diphenylimidazolidin-2-one

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    Alan J. Lough

    2009-12-01

    Full Text Available The crystal structure determination of the title compound, C15H14N2O, confirms the cis relationship between the phenyl groups at the 4- and 5-positions on the imidazolidine ring. The dihedral angle between the two phenyl rings is 48.14 (6°. In the crystal structure, intermolecular N—H...O hydrogen bonds link molecules into centrosymmetric dimers. These dimers are, in turn, linked into a two-dimensional network via weak N—H...π(arene interactions and π–π stacking interactions with centroid–centroid distances of 3.6937 (11 Å.

  11. 3-(4-Hexyloxyphenyl-1,2,4-triazolo[3,4-b]benzothiazole

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    Dieter Schollmeyer

    2014-03-01

    Full Text Available The title compound, C20H21N3OS, was prepared by Huisgen reaction of 5-(4-hexyloxyphenyltetrazole and chlorobenzothiazole. The essentially planar benzothiazolotriazole framework [maximum deviation from the mean plane of 0.077 (1 Å for the bridgehead N atom] and the phenyl ring form a dihedral angle of 53.34 (5°. The hexyloxy chain adopts a gauche–all-anti conformation. The intracentroid separation of 3.7258 (8 Å between the triazole and benzene rings is the closest contact between individual molecules in the crystal.

  12. 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...

  13. Crystal structure of 1-meth-oxy-2,2,2-tris-(pyrazol-1-yl)ethane.

    Science.gov (United States)

    Lyubartseva, Ganna; Parkin, Sean; Coleman, Morgan D; Mallik, Uma Prasad

    2014-09-01

    The title compound, C12H14N6O, consists of three pyrazole rings bound via nitro-gen to the distal ethane carbon of meth-oxy ethane. The dihedral angles between the three pyrazole rings are 67.62 (14), 73.74 (14), and 78.92 (12)°. In the crystal, mol-ecules are linked by bifurcated C-H,H⋯N hydrogen bonds, forming double-stranded chains along [001]. The chains are linked via C-H⋯O hydrogen bonds, forming a three-dimensional framework structure. The crystal was refined as a perfect (0.5:0.5) inversion twin.

  14. Crystal structure of 1-methoxy-2,2,2-tris(pyrazol-1-ylethane

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    Ganna Lyubartseva

    2014-09-01

    Full Text Available The title compound, C12H14N6O, consists of three pyrazole rings bound via nitrogen to the distal ethane carbon of methoxy ethane. The dihedral angles between the three pyrazole rings are 67.62 (14, 73.74 (14, and 78.92 (12°. In the crystal, molecules are linked by bifurcated C—H,H...N hydrogen bonds, forming double-stranded chains along [001]. The chains are linked via C—H...O hydrogen bonds, forming a three-dimensional framework structure. The crystal was refined as a perfect (0.5:0.5 inversion twin.

  15. 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.

  16. 2-[4-(2-Chloroacetylphenyl]-2-methyl-1-(pyrrolidin-1-ylpropan-1-one

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    Dong-mei Ren

    2013-08-01

    Full Text Available The asymmetric unit of the title compound, C16H20ClNO2, contains two molecules in which the dihedral angles between the benzene ring and the plane of the amide unit are 77.4 (1 and 81.1 (1°. In both molecules, the five-membered ring adopts an envelope conformation with one of the β-C atoms as the flap. In the crystal, molecules are connected via C—H...O hydrogen bonds, forming chains along the b-axis direction. These chains are further linked by C—H...π interactions, forming a three-dimensional network.

  17. 1-Ferrocenyl-3-(2-methylanilinopropan-1-one

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    Zorica Leka

    2012-07-01

    Full Text Available In the ferrocene-containing Mannich base, [Fe(C5H5(C15H16NO], the dihedral angle between the mean planes of the benzene ring and the substituted cyclopentadienyl ring is 84.63 (7°. The conformation of the title compound significantly differs from those found in corresponding m-tolylamino and p-tolylamino derivatives. In the crystal, C—H...O interactions connect the molecules into chains, which further interact by means of C—H...π interactions. It is noteworthy that the amino H atom is shielded and is not involved in hydrogen bonding.

  18. 6-Chloro-N′-(2-hydroxy-1-naphthylmethylenenicotinohydrazide

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    Feng Zhi

    2008-01-01

    Full Text Available The title compound, C17H12ClN3O2, was synthesized by the Schiff base condensation reaction of 2-hydroxy-1-naphthaldehyde with 6-chloronicotinic acid hydrazide in a methanol solution. The molecule displays a trans configuration with respect to the C=N and C—N bonds. The dihedral angle between the naphthyl ring system and the pyridine ring is 7.6 (4°. There is an intramolecular O—H...N hydrogen bond. The crystal structure is stabilized by intermolecular N—H...O and C—H...O hydrogen bonds, forming chains running along the b axis.

  19. Arctigenin: a lignan from Arctium lappa

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    Haiyan Gao

    2008-08-01

    Full Text Available The title compound {systematic name: (3R-trans-4-[(3,4-dimethoxyphenylmethyl]-3-[(4-hydroxy-3-methoxyphenylmethyl]-4,5-dihydrofuran-2(3H-one}, C21H24O6, has a dibenzylbutyrolactone skeleton. The two aromatic rings are inclined at a dihedral angle of 68.75 (7° with respect to each other. The lactone ring adopts an envelope conformation. A series of O—H...O and C—H...O hydrogen bonds contribute to the stabilization of the crystal packing. The absolute configuration was assigned on the basis of the published literature.

  20. N-(4-Chlorophenyl-2-(hydroxyiminoacetamide

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    Jie Sun

    2009-09-01

    Full Text Available The title compound, C8H7ClN2O2, is an intermediate in the synthesis of 5-chloroisatin, which can be further transformed to 5-chloro-2-indolinone via a Wolff–Kishne reduction. The C2N acetamide plane forms a dihedral angle of 6.3 (3° with the benzene ring. An intramolecular C—H...O interaction results in the formation of a six-membered ring. In the crystal, intermolecular N—H...O, N—H...N and O—H...O hydrogen bonds link the molecules into multimers, forming sheets.

  1. 2-(2-Hydroxy-3-methoxyphenyl-1H-benzimidazol-3-ium perchlorate

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    Chuan Chen

    2012-06-01

    Full Text Available In the title molecular salt, C14H13N2O2+·ClO4−, the ring systems in the cation are almost coplanar [dihedral angle = 5.53 (13°]. Intramolecular N—H...O and O—H...O hydrogen bonds generate S(6 and S(5 rings, respectively. In the crystal, the two H atoms involved in the intramolecular hydrogen bonds also participate in intermolecular links to acceptor O atoms of the perchlorate anions. A simple intermolecular N—H...O bond also occurs. Together, these form a double-chain structure along [101].

  2. 1-{(Z-[2-Methoxy-5-(trifluoromethylanilino]methylidene}naphthalen-2(1H-one

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    Hakan Kargılı

    2013-02-01

    Full Text Available The title compound, C19H14F3NO2, crystallizes in the keto–amine tautomeric form, with a strong intramolecular N—H...O hydrogen bond. The molecule is almost planar; the dihedral angle between the naphthalene ring system and the benzene ring is 4.60 (7°. In the crystal, molecules are linked into chains along the c axis by C—H...O hydrogen bonds. The F atoms of the trifluoromethyl group are disordered over two positions with refined site occupancies of 0.668 (9 and 0.332 (9.

  3. Crystal structure and Hirshfeld surface analysis of (E-3-(2-chloro-6-fluorophenyl-1-(3-fluoro-4-methoxyphenylprop-2-en-1-one

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    Nur Hafiq Hanif Hassan

    2016-05-01

    Full Text Available In the title chalcone derivative, C16H11ClF2O2, the enone group adopts an E conformation. The dihedral angle between the benzene rings is 0.47 (9° and an intramolecular C—H...F hydrogen bond closes an S(6 ring. In the crystal, molecules are linked into a three-dimensional network by C—H...O hydrogen bonds and aromatic π–π stacking interactions are also observed [centroid–centroid separation = 3.5629 (18 Å]. The intermolecular interactions in the crystal structure were quantified and analysed using Hirshfeld surface analysis.

  4. Crystal structure of 5-[(4-carboxybenzyloxy]isophthalic acid

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    Md. Serajul Haque Faizi

    2016-08-01

    Full Text Available The molecular shape of the title compound, C16H12O7, is bent around the central CH2—O bond. The two benzene rings are almost perpendicular to one another, making a dihedral angle of 87.78 (7°. In the crystal, each molecule is linked to three others by three pairs of O—H...O hydrogen bonds, forming undulating sheets parallel to the bc plane and enclosing R22(8 ring motifs. The sheets are linked by C—H...O hydrogen bonds and C—H...π interactions, forming a three-dimensional network.

  5. 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.

  6. 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.

  7. 4-(2,4-Dichlorophenyl-6-(1H-indol-3-yl-2,2′-bipyridine-5-carbonitrile

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    M. N. Ponnuswamy

    2009-05-01

    Full Text Available The title compound, C25H14Cl2N4, crystallizes with two independent molecules in the asymmetric unit. The two pyridine rings are almost coplanar, making dihedral angles of 3.2 (1 and 8.6 (1° in the two independent molecules. The dichlorophenyl and indole rings are twisted away from the bipyridine ring by 64.32 (5 and 18.46 (4°, respectively in the first molecule and by 51.0 (1 and 27.99 (5°, respectively in the second molecule. The crystal packing is stabilized by C—H...N, C—H...Cl, N—H...N and C—H...π interactions.

  8. 4-Methyl-N-(2-methylbenzoylbenzenesulfonamide

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    B. Thimme Gowda

    2010-06-01

    Full Text Available In the title compound, C15H15NO3S, the conformation of the N—H bond in the C—SO2—NH—C(O segment is anti to the C=O bond. Further, the conformation of the C=O bond is syn to the ortho-methyl group in the benzoyl ring. The dihedral angle between the sulfonyl benzene ring and the —SO2—NH—C—O segment is 87.1 (1° and that between the sulfonyl and the benzoyl benzene rings is 58.2 (1°. In the crystal structure, molecules are linked by pairs of N—H...O(S hydrogen bonds, forming inversion dimers.

  9. 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.

  10. 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.

  11. 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.

  12. 5-(4-Ethoxyphenyl-3-(pyridin-2-yl-4,5-dihydro-1H-pyrazole-1-carbothioamide

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    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.

  13. 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.

  14. 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.

  15. Crystal structure of [1,1′:3′,1′′-ter­phenyl]-2′,3,3′′-tri­carb­oxy­lic acid

    Science.gov (United States)

    Decato, Daniel A.; Berryman, Orion B.

    2015-01-01

    The asymmetric unit of the title compound, C21H14O6, com­prises two symmetrically independent mol­ecules that form a locally centrosymmetric hydrogen-bonded dimer, with the planes of the corresponding carb­oxy­lic acid groups rotated by 15.8 (1) and 17.5 (1)° relative to those of the adjacent benzene rings. The crystal as a whole, however, exhibits a noncentrosymmetric packing, described by the polar space group Pca21. The dimers form layers along the ab plane, being inter­connected by hydrogen bonds involving the remaining carb­oxy­lic acid groups. The plane of the central carb­oxy­lic acid group forms dihedral angles of 62.5 (1) and 63.0 (1)° with those of the adjacent benzene rings and functions as a hydrogen-bond donor and acceptor. As a donor, it inter­connects adjacent layers, while as an acceptor it stabilizes the packing within the layers. The ‘distal’ carb­oxy­lic acid groups are nearly coplanar with the planes of the adjacent benzene rings, forming dihedral angles of 1.8 (1) and 7.1 (1)°. These groups also form intra- and inter-layer hydrogen bonds, but with ‘reversed’ functionality, as compared with the central carb­oxy­lic acid groups. PMID:26396894

  16. 3-{(E-[4-(4-Hydroxy-3-methoxyphenylbutan-2-ylidene]amino}-1-phenylurea: crystal structure and Hirshfeld surface analysis

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    Ming Yueh Tan

    2018-01-01

    Full Text Available Two independent molecules (A and B comprise the asymmetric unit of the title compound, C18H21N3O3. The urea moiety is disubstituted with one amine being linked to a phenyl ring, which is twisted out of the plane of the CN2O urea core [dihedral angles = 25.57 (11 (A and 29.13 (10° (B]. The second amine is connected to an imine (E conformation, which is linked in turn to an ethane bridge that links a disubstituted benzene ring. Intramolecular amine-N—H...N(imine and hydroxyl-O—H...O(methoxy hydrogen bonds close S(5 loops in each case. The molecules have twisted conformations with the dihedral angles between the outer rings being 38.64 (81 (A and 48.55 (7° (B. In the crystal, amide-N—H...O(amide hydrogen bonds link the molecules A and B via an eight-membered {...HNCO}2 synthon. Further associations between molecules, leading to supramolecular layers in the ac plane, are hydrogen bonds of the type hydroxyl-O—H...N(imine and phenylamine-N—H...O(methoxy. Connections between layers, leading to a three-dimensional architecture, comprise benzene-C—H...O(hydroxy interactions. A detailed analysis of the calculated Hirshfeld surfaces shows molecules A and B participate in very similar intermolecular interactions and that any variations relate to conformational differences between the molecules.

  17. Device for monitoring electron-ion ring parameters

    International Nuclear Information System (INIS)

    Tyutyunnikov, S.I.; Shalyapin, V.N.

    1982-01-01

    The invention is classified as the method of collective ion acceleration. The device for electron-ion ring parameters monitoring is described. The invention is aimed at increasing functional possibilities of the device at the expense of the enchance in the number of the ring controlled parameters. The device comprises three similar plane mirrors installed over accelerating tube circumference and a mirror manufactured in the form of prism and located in the tube centre, as well as the system of synchrotron radiation recording and processing. Two plane mirrors are installed at an angle of 45 deg to the vertical axis. The angle of the third plane mirror 3 α and that of prismatic mirror 2 α to the vertical axis depend on geometric parameters of the ring and accelerating tube and they are determined by the expression α=arc sin R K /2(R T -L), where R K - ring radius, R T - accelerating tube radius, L - the height of segment, formed by the mirror and inner surface of the accelerating tube. The device suggested permits to determine longitudinal dimensions of the ring, its velocity and the number of electrons and ions in the ring

  18. (E-5,6-Dimethoxy-2-(pyridin-4-ylmethylidene-2,3-dihydro-1H-inden-1-one

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    Mohamed Ashraf Ali

    2010-11-01

    Full Text Available The molecule of the title compound, C17H15NO3, is slightly twisted, with a dihedral angle of 12.12 (3° between the dihydroindenone group and the pyridine ring. In the crystal, molecules are connected into layers parallel to the ab plane via intermolecular C—H...O hydrogen bonds. Weak π–π [centroid–centroid distance = 3.5680 (6 Å] interactions are also observed.

  19. 3-(2-Fluorophenylsulfinyl-2,5,7-trimethyl-1-benzofuran

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    Hong Dae Choi

    2013-06-01

    Full Text Available In the title compound, C17H15FO2S, the benzofuran ring system, being essentially planar, with an r.m.s. deviation from the least-squares plane of 0.009 (2 Å, makes a dihedral angle of 79.02 (5° with the plane of the 2-fluorophenyl group. In the crystal, molecules are linked by pairs of weak C—H...O hydrogen bonds into centrosymmetric dimers.

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

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    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.

  1. N-(4,5-Diazafluoren-9-ylideneaniline

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    Hui Cang

    2008-07-01

    Full Text Available In the molecule of the title compound, C17H11N3, the 4,5-diazafluorenylidene unit is nearly planar and is oriented with respect to the phenyl ring at a dihedral angle of 75.75 (3°. In the crystal structure, the molecules are aligned in the [100] direction in such a way that neighbouring 4,5-diazafluorenylidene planes face each other in an antiparallel fashion.

  2. 3-[(E-(2,4-Dichloropbenzylideneamino]benzoic acid

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    Adnan Ashraf

    2011-01-01

    Full Text Available In the crystal of the title compound, C14H9Cl2NO2, inversion-related dimers with R22(8 ring motifs are formed by intermolecular O—H...O hydrogen bonding. The 3-aminobenzoic acid group and the 2,4-dichlobenzaldehyde moiety subtend a dihedral angle of 55.10 (2°. The H atom of the carboxyl group is disordered over two sites with equal occupancies.

  3. 5-Diethylamino-2-[(E-(2,4-dimethoxyphenyliminomethyl]phenol

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    Esen Nur Kantar

    2012-06-01

    Full Text Available The title Schiff base, C19H24N2O3, exists in the crystal structure in the phenol–imine tautomeric form with an intramolecular O—H...N hydrogen bond. The planes of the aromatic rings form a dihedral angle of 36.8 (8°. The crystal packing is characterized by C—H...O hydrogen bonds and π–π stacking interactions [centroid–centroid distance = 3.478 (4Å].

  4. 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.

  5. From lattice BF gauge theory to area-angle Regge calculus

    International Nuclear Information System (INIS)

    Bonzom, Valentin

    2009-01-01

    We consider Riemannian 4D BF lattice gauge theory, on a triangulation of spacetime. Introducing the simplicity constraints which turn BF theory into simplicial gravity, some geometric quantities of Regge calculus, areas, and 3D and 4D dihedral angles, are identified. The parallel transport conditions are taken care of to ensure a consistent gluing of simplices. We show that these gluing relations, together with the simplicity constraints, contain the constraints of area-angle Regge calculus in a simple way, via the group structure of the underlying BF gauge theory. This provides a precise road from constrained BF theory to area-angle Regge calculus. Doing so, a framework combining variables of lattice BF theory and Regge calculus is built. The action takes a form a la Regge and includes the contribution of the Immirzi parameter. In the absence of simplicity constraints, the standard spin foam model for BF theory is recovered. Insertions of local observables are investigated, leading to Casimir insertions for areas and reproducing for 3D angles known results obtained through angle operators on spin networks. The present formulation is argued to be suitable for deriving spin foam models from discrete path integrals and to unravel their geometric content.

  6. 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.

  7. Deep learning methods for protein torsion angle prediction.

    Science.gov (United States)

    Li, Haiou; Hou, Jie; Adhikari, Badri; Lyu, Qiang; Cheng, Jianlin

    2017-09-18

    Deep learning is one of the most powerful machine learning methods that has achieved the state-of-the-art performance in many domains. Since deep learning was introduced to the field of bioinformatics in 2012, it has achieved success in a number of areas such as protein residue-residue contact prediction, secondary structure prediction, and fold recognition. In this work, we developed deep learning methods to improve the prediction of torsion (dihedral) angles of proteins. We design four different deep learning architectures to predict protein torsion angles. The architectures including deep neural network (DNN) and deep restricted Boltzmann machine (DRBN), deep recurrent neural network (DRNN) and deep recurrent restricted Boltzmann machine (DReRBM) since the protein torsion angle prediction is a sequence related problem. In addition to existing protein features, two new features (predicted residue contact number and the error distribution of torsion angles extracted from sequence fragments) are used as input to each of the four deep learning architectures to predict phi and psi angles of protein backbone. The mean absolute error (MAE) of phi and psi angles predicted by DRNN, DReRBM, DRBM and DNN is about 20-21° and 29-30° on an independent dataset. The MAE of phi angle is comparable to the existing methods, but the MAE of psi angle is 29°, 2° lower than the existing methods. On the latest CASP12 targets, our methods also achieved the performance better than or comparable to a state-of-the art method. Our experiment demonstrates that deep learning is a valuable method for predicting protein torsion angles. The deep recurrent network architecture performs slightly better than deep feed-forward architecture, and the predicted residue contact number and the error distribution of torsion angles extracted from sequence fragments are useful features for improving prediction accuracy.

  8. Radar imaging of Saturn's rings

    Science.gov (United States)

    Nicholson, Philip D.; French, Richard G.; Campbell, Donald B.; Margot, Jean-Luc; Nolan, Michael C.; Black, Gregory J.; Salo, Heikki J.

    2005-09-01

    We present delay-Doppler images of Saturn's rings based on radar observations made at Arecibo Observatory between 1999 and 2003, at a wavelength of 12.6 cm and at ring opening angles of 20.1°⩽|B|⩽26.7°. The average radar cross-section of the A ring is ˜77% relative to that of the B ring, while a stringent upper limit of 3% is placed on the cross-section of the C ring and 9% on that of the Cassini Division. These results are consistent with those obtained by Ostro et al. [1982, Icarus 49, 367-381] from radar observations at |B|=21.4°, but provide higher resolution maps of the rings' reflectivity profile. The average cross-section of the A and B rings, normalized by their projected unblocked area, is found to have decreased from 1.25±0.31 to 0.74±0.19 as the rings have opened up, while the circular polarization ratio has increased from 0.64±0.06 to 0.77±0.06. The steep decrease in cross-section is at variance with previous radar measurements [Ostro et al., 1980, Icarus 41, 381-388], and neither this nor the polarization variations are easily understood within the framework of either classical, many-particle-thick or monolayer ring models. One possible explanation involves vertical size segregation in the rings, whereby observations at larger elevation angles which see deeper into the rings preferentially see the larger particles concentrated near the rings' mid-plane. These larger particles may be less reflective and/or rougher and thus more depolarizing than the smaller ones. Images from all four years show a strong m=2 azimuthal asymmetry in the reflectivity of the A ring, with an amplitude of ±20% and minima at longitudes of 67±4° and 247±4° from the sub-Earth point. We attribute the asymmetry to the presence of gravitational wakes in the A ring as invoked by Colombo et al. [1976, Nature 264, 344-345] to explain the similar asymmetry long seen at optical wavelengths. A simple radiative transfer model suggests that the enhancement of the azimuthal

  9. Study of RF system of Hefei storage ring under injection

    International Nuclear Information System (INIS)

    Xu Hongliang; Wang Lin; Li Yongjun; Huang Guirong; Zhang Pengfei; Li Weimin; Liu Zuping; He Duohui

    2004-01-01

    In this paper, the beam loading effect of RF system and the conditions of Robinson instability are analyzed in detail. By the study of the injection beam intensity limit dependent on detune angle and visible detune angle, it is found that the storage ring can be injected to more than 300 mA current intensity to attain the design target of phase II project in the lower energy injection situation of Hefei Storage Ring if a certain power is feed in the RF cavity and a certain tuning angle of the RF cavity is set

  10. 4-Anilino-3-nitrobenzonitrile

    Directory of Open Access Journals (Sweden)

    Changhua Ge

    2010-12-01

    Full Text Available In the title compound, C13H9N3O2, the aromatic rings are twisted with respect to each other, making a dihedral angle of 49.41 (9°. The nitro group and the nitrile group are nearly in the plane of the benzonitrile ring, the largest deviation from the plane being 0.123 (1 Å. There is an intramolecular N—H...O hydrogen bond forming an S(6 ring. Weak intermolecular C—H...O hydrogen bonds link the molecules into a chain parallel to the c axis. Futhermore, slipped π–π interactions between symmetry-related phenyl rings [centroid–centroid distance 3.808 (1 Å, interplanar distance 3.544 (8 Å with an offset of 21.5°] stabilize the structure.

  11. Methyl 2-(3a,8a-dimethyl-4-oxodecahydroazulen-6-ylacrylate

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    Mohamed Tebbaa

    2011-08-01

    Full Text Available The title compound, C16H24O3, was synthesized from ilicic acid, which was isolated from the aerial part of Inula viscosa (L Aiton [or Dittrichia viscosa (L Greuter]. The asymmetric unit contains two independent molecules, in each of which the seven-membered ring shows a chair conformation, whereas the five-membered ring presents disorder. In the two molecules, three C atoms in the five-membered ring are disordered over two positions with site-occupancy factors of 0.53/0.47 and 0.83/0.17. The dihedral angle between the two rings is different in the two molecules [31.7 (3 and 47.7 (7°]. The crystal structure is stabilized by weak intermolecular C—H...O hydrogen-bond interactions.

  12. 3,3,4,4-Tetrafluoro-1-[2-(3,3,4,4-tetrafluoropyrrolidin-1-ylphenyl]pyrrolidine

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    Jin Wang

    2011-09-01

    Full Text Available The asymmetric unit of the title compound, C14H12F8N2, contains one tetrafluoropyrrolidine system and one half-molecule of benzene; the latter, together with a second heterocyclic unit, are completed by symmetry, with a twofold crystallographic axis crossing through both the middle of the bond between the C atoms bearing the heterocyclic rings and the opposite C—C bonds of the whole benzene molecule. The pyrrolidine ring shows an envelope conformation with the apex at the N atom. The dihedral angle between the least-squares plane of this ring and the benzene ring is 36.9 (5°. There are intramolecular C—H...N interactions generating S(6 ring motifs. In the crystal structure, the molecules are linked by C—H...F interactions, forming chains parallel to [010].

  13. 3,3′′-Bis(9-hydroxyfluoren-9-yl-1,1′:3′,1′′-terphenyl

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    Konstantinos Skobridis

    2013-10-01

    Full Text Available The asymmetric unit of the title compound, C44H30O2, contains two independent molecules in which the terminal rings of the terphenyl element are inclined at angles of 36.3 (1 and 22.5 (1° with respect to the central ring and the dihedral angles between the fluorenyl units are 72.3 (1 and 62.8 (1°. In the crystal, pairs of O—H...O hydrogen bonds link the molecules into inversion dimers. The hydroxy H atoms not involved in these hydrogen bonds form O—H...π interactions in which the central terphenyl rings act as acceptors. Weak C—H...O contacts and π–π [centroid–centroid distance = 4.088 (2 Å] stacking interactions also occur. Taking into account directed non-covalent bonding between the molecules, the crystal is constructed of supramolecular strands extending along the a-axis direction.

  14. 2-(2-Chlorophenyl-N-cyclohexyl-2-oxoacetamide

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    Xiu-Dan Jin

    2013-04-01

    Full Text Available In the title compound, C14H16ClNO2, the cyclohexyl ring has a chair conformation. The dihedral angle between the benzene ring and the mean plane of the four planar C atoms of the cyclohexyl ring is 45.2 (3°. The two carbonyl groups are trans to one another, with an O=C—C=O torsion angle of −137.1 (3°. In the crystal, molecules are linked by N—H...O hydrogen bonds forming chains propagating along [001]. A region of disordered electron density, situated near the unit-cell corners, was treated using the SQUEEZE routine in PLATON [Spek (2009. Acta Cryst. D65, 148–155]. It gave a solvent-accessible void of ca 400 Å3 for only 21 electrons. It is probably due to traces of the solvent of crystallization and was not taken into account during structure refinement.

  15. 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

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    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].

  16. 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.

  17. {N,N′-Bis[1-(pyridin-2-yl)ethyl­idene]­propane-1,3-diamine}­bromidocopper(II) tetra­fluoridoborate

    OpenAIRE

    Liu, Li-Jun

    2011-01-01

    In the title compound, [CuBr(C17H20N4)]BF4, the CuII ion is five-coordinated by the four N atoms of the tetradentate Schiff base ligand and by one bromide ion, thereby forming a square-pyramidal CuN4Br coordination geometry. The dihedral angle between the pyridine rings of the Schiff base is 54.39 (18)°. In the crystal, the components are linked by C—H...F interactions.

  18. Butane-1,4-diaminium bis[3,4,5,6-tetrachloro-2-(methoxycarbonylbenzoate

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    Zu Pei Liang

    2011-06-01

    Full Text Available In the title salt, C4H14N2+·2C9H3Cl4O4−, the cation lies on an inversion center. In the anion, the mean planes of methoxycarbonyl and carboxylate groups form dihedral angles of 64.9 (3 and 58.5 (3°, respectively, with the benzene ring. In the crystal, intermolecular N—H...O hydrogen bonds connect the components into sheets parallel to (100.

  19. Crystal structure of cafenstrole

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    Gihaeng Kang

    2015-08-01

    Full Text Available The title compound (systematic name: N,N-diethyl-3-mesitylsulfonyl-1H-1,2,4-triazole-1-carboxamide, C16H22N4O3S, is a triazole herbicide. The dihedral angle between the planes of the triazole and benzene ring planes is 88.14 (10°. In the crystal, C—H...O hydrogen bonds and weak C—H...π interactions link adjacent molecules, forming one-dimensional chains along the a axis.

  20. 3-[(2,4-Dichlorophenyliminomethyl]-2-hydroxy-5-methylbenzaldehyde

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    Işın Kılıç

    2009-06-01

    Full Text Available The title compound, C15H11Cl2NO2, is a Schiff base which adopts the phenol–imine tautomeric form in the solid state, being stabilized by a strong intramolecular O—H...N hydrogen bond. The molecule is almost planar (r.m.s. deviation for all non-H atoms = 0.049 Å, displaying a dihedral angle of 3.1 (3° between the planes of the two aromatic rings.

  1. [(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.

  2. 4-Hydroxy-N′-(4-hydroxy-3-nitrobenzylidenebenzohydrazide

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    Zhen Zhang

    2011-02-01

    Full Text Available The molecule of the title compound, C14H11N3O5, assumes an E configuration with respect to the methylidene unit. An intramolecular O—H...O hydrogen bond is present in the molecule. The dihedral angle between the mean planes of the two benzene rings is 5.46 (15°. The crystal structure is stabilized by intermolecular O—H...O, O—H...N, and N—H...O hydrogen bonds.

  3. 2-(3,5-Dimethyl-1H-pyrazol-1-yl-2-hydroxyimino-N′-[1-(pyridin-2-ylethylidene]acetohydrazide

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    Maxym O. Plutenko

    2012-12-01

    Full Text Available In the title compound, C14H16N6O2, the dihedral angles formed by the mean plane of the acetohydrazide group [maximum deviation 0.0629 (12 Å] with the pyrazole and pyridine rings are 81.62 (6 and 38.38 (4° respectively. In the crystal, molecules are connected by N—H...O and O—H...N hydrogen bonds into supramolecular chains extending parallel to the c-axis direction.

  4. Synthesis, structural characterization, and DFT calculations of 3-buthyl-4-(3-methyl-3-mesitylcyclobut-1-yl)-1,3-thiazole-2(3H)-thione

    Energy Technology Data Exchange (ETDEWEB)

    Şen, B. [Dokuz Eylül University, Department of Physics, Faculty of Science (Turkey); Barim, E.; Kirilmis, C. [Adıyaman University, Department of Chemistry, Faculty of Art and Science (Turkey); Aygün, M., E-mail: muhittin.aygun@deu.edu.tr [Dokuz Eylül University, Department of Physics, Faculty of Science (Turkey)

    2016-03-15

    The title compound, C{sub 21}H{sub 29}NS{sub 2}, has been synthesized and its crystal structure has been determined from single crystal X-ray diffraction data. Crystals are monoclinic, a = 11.4923(8), b = 13.1842(7), c = 14.6583(8) Å, β = 109.983(6)°, sp. gr. P2{sub 1}/c, Z = 4. Mesityl and thiazole groups are in cis positions with respect to the cyclobutane ring. The cyclobutane ring is puckered, with a dihedral angle of 26.6(2)° between the two three-atom planes. The crystal structure involves one weak intermolecular C–H···S hydrogen-bond. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d, p) basis set in ground state. Geometric parameters (bond lengths, bond angles and torsion angles) and vibrational assignments have been calculated theoretically and compared with the experimental data.

  5. 4-Diethylamino-3,5-diisopropylbenzaldehyde

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    Christoph Wink

    2011-12-01

    Full Text Available The title benzaldehyde, C17H27NO, was prepared via lithiation of bromoaniline and reaction with DMF. In the crystal, the molecule adopts a C2-symmetrical conformation; nevertheless, two modes of disorder are present: the orientation of the aldehyde group (occupancy ratio 0.5:0.5 and of symmetry-equivalent ethyl groups [occupancy ratio 0.595 (7:0.405 (7]. The phenylene ring and the carbonyl group are essentially coplanar [C—C—C—O torsion angle = −179.0 (4°] but the dihedral angle between the mean planes of the phenylene ring and the amino group = 67.5 (2°. This and the long [1.414 (3 Å] aniline C—N bond indicate electronic decoupling between the carbonyl and amino groups. The angle sum of 359.9 (2° around the N atom results from steric compression-induced rehybridization.

  6. 5-(4-Methoxyphenyl-4-methyl-1-phenyl-3-p-tolyl-1H-pyrazole

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    Yahya Ben Soumane

    2017-11-01

    Full Text Available The title compound, C24H22N2O, crystallizes with two independent molecules (A and B in the asymmetric unit. The phenyl, p-tolyl and p-methoxyphenyl rings are inclined to the pyrazole ring by 42.5 (2, 17.68 (19 and 52.20 (19°, respectively, in molecule A, and by 39.5 (2, 40.77 (19 and 59.76 (18°, respectively, in molecule B. In the asymmetric unit, the pyrarole ring of molecule A makes a dihedral angle of 3.7 (2° with that of molecule B. In the crystal, the two independent molecules are linked to each other by a C—H...O hydrogen bond.

  7. (E-1-(2,4-Dinitrophenyl-2-(3-ethoxy-4-hydroxybenzylidenehydrazine

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    Hoong-Kun Fun

    2014-01-01

    Full Text Available The molecule of the title hydrazine derivative, C15H14N4O6, is essentially planar, the dihedral angle between the substituted benzene rings being 2.25 (9°. The ethoxy and hydroxy groups are almost coplanar with their bound benzene ring [r.m.s. deviation = 0.0153 (2 Å for the ten non-H atoms]. Intramolecular N—H...O and O—H...Oethoxy hydrogen bonds generate S(6 and S(5 ring motifs, respectively. In the crystal, molecules are linked by O—H...Onitro hydrogen bonds into chains propagating in [010]. Weak aromatic π–π interactions, with centroid–centroid distances of 3.8192 (19 and 4.0491 (19 Å, are also observed.

  8. 2-[5-(Pyridin-2-yl-1,3,4-thiadiazol-2-yl]pyridin-1-ium perchlorate

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    Abdelhakim Laachir

    2017-03-01

    Full Text Available The cation of the title molecular salt, C12H9N4S+·ClO4−, is approximately planar, with the pyridine and pyridinium rings being inclined to the central thiadiazole ring by 6.51 (9 and 9.13 (9°, respectively. The dihedral angle between the pyridine and pyridinium rings is 12.91 (10°. In the crystal, the cations are linked by N—H...O and C—H...O hydrogen bonds, involving the perchlorate anion, forming chains propagating along the [100] direction. The chains are linked by weak offset π–π interactions [inter-centroid distance = 3.586 (1 Å], forming layers parallel to the ab plane.

  9. [2,9-Bis(3,5-dimethyl-1H-pyrazol-1-yl-κN2-1,10-phenanthroline-κ2N,N′]bis(thiocyanato-κNcadmium(II

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    Yan Hui Chi

    2011-01-01

    Full Text Available In the title complex, [Cd(NCS2(C22H20N6], the CdII ion is in a CdN6 coordination geometry which is intermediate between octahedral and trigonal–prismatic. The dihedral angles formed between the mean planes of the pyrazole rings and the phenanthroline system are 15.74 (15 and 16.30 (13°. In the crystal, there is a π–π stacking interaction involving two symmetry-related pyrazole rings, with a centroid–centroid distance of 3.664 (3 Å. In addition, there is a relatively short intermolecular contact between C atoms [C...C = 3.399 (6 Å] involving symmetry-related pyridine rings along the a axis.

  10. Crystal structure of the borabenzene–2,6-lutidine adduct

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    Lauri Kivijärvi

    2015-12-01

    Full Text Available In the title compound, C12H14BN, the complete molecule is generated by a crystallographic twofold axis, with two C atoms, the B atom and the N atom lying on the rotation axis. The dihedral angle between the borabenzene and pyridine rings is 81.20 (6°. As well as dative electron donation from the N atom to the B atom [B—N = 1.5659 (18 Å], the methyl substituents on the lutidine ring shield the B atom, which further stabilizes the molecule. In the crystal, weak aromatic π–π stacking between the pyridine rings [centroid–centroid separation = 3.6268 (9 Å] is observed, which generates [001] columns of molecules.

  11. Crystal structure of the bora-benzene-2,6-lutidine adduct.

    Science.gov (United States)

    Kivijärvi, Lauri; Haukka, Matti

    2015-12-01

    In the title compound, C12H14BN, the complete mol-ecule is generated by a crystallographic twofold axis, with two C atoms, the B atom and the N atom lying on the rotation axis. The dihedral angle between the bora-benzene and pyridine rings is 81.20 (6)°. As well as dative electron donation from the N atom to the B atom [B-N = 1.5659 (18) Å], the methyl substituents on the lutidine ring shield the B atom, which further stabilizes the mol-ecule. In the crystal, weak aromatic π-π stacking between the pyridine rings [centroid-centroid separation = 3.6268 (9) Å] is observed, which generates [001] columns of mol-ecules.

  12. Arctigenin: a lignan from Arctium lappa.

    Science.gov (United States)

    Gao, Haiyan; Li, Guanglei; Zhang, Junhe; Zeng, Jie

    2008-07-19

    The title compound {systematic name: (3R-trans)-4-[(3,4-dimethoxy-phen-yl)meth-yl]-3-[(4-hydr-oxy-3-methoxy-phen-yl)meth-yl]-4,5-dihydrofuran-2(3H)-one}, C(21)H(24)O(6), has a dibenz-yl-butyrolactone skeleton. The two aromatic rings are inclined at a dihedral angle of 68.75 (7)° with respect to each other. The lactone ring adopts an envelope conformation. A series of O-H⋯O and C-H⋯O hydrogen bonds contribute to the stabilization of the crystal packing. The absolute configuration was assigned on the basis of the published literature.

  13. 2-((1E-1-{2-[(2Z-3,4-Diphenyl-2,3-dihydro-1,3-thiazol-2-ylidene]hydrazin-1-ylidene}ethylpyridin-1-ium bromide monohydrate

    Directory of Open Access Journals (Sweden)

    Mehmet Akkurt

    2014-04-01

    Full Text Available In the title compound, C22H19N4S+·Br−·H2O, the dihedral angles between the phenyl groups and the mean plane of the thiazolylidene ring are 34.69 (13 and 64.27 (13°, respectively, while that between the thiazolylidene and pyridinium rings is 14.73 (13°. In the crystal, zigzag chains of alternating bromide ions and water molecules associate through O—H...Br interactions run in channels approximately parallel to the b axis. These chains help form parallel chains of cations through N—H...O, C—H...N and C—H...Br hydrogen bonds.

  14. Crystal structure of 1-butyl-2,3-dimethylimidazolium dicarba-7,8-nido-undecaborate

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    M. J. Klemes

    2015-03-01

    Full Text Available In the title molecular salt, C9H17N2+·C2H12B9−, the carborane cage has a bridging B—H—B bond on the open B3C2 face. The butyl side chain of the cation adopts an extended conformation [C—C—C—C = 179.6 (1°]. In the crystal, the imidazolium ring is almost coplanar with the open face of the carborane anion. The cations stack in the [010] direction and the dihedral angle between the imidazolium rings of adjacent cations is 68.45 (6°. The butyl chains extend into the space between carborane anions.

  15. Ethyl 2-[1-(3-methylbutyl-4-phenyl-1H-1,2,3-triazol-5-yl]-2-oxoacetate

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    Muhammad Hafeez

    2013-12-01

    Full Text Available In the title compound, C17H21N3O3, the non-planar (r.m.s. deviation = 0.212 Å ethyl (oxoacetate group is oriented towards the phenyl substituent. The triazole and benzene rings are twisted with respect to each other, making a dihedral angle of 41.69 (6°. In the crystal, molecules are arranged into centrosymmetric R22(10 dimers via pairs of C—H...O interactions involving the ethyl (oxoacetate groups. In addition, the triazole rings show π–π stacking interactions, with their centroids at a distance of 3.745 (2 Å.

  16. Aromatic-Aromatic Interactions in Biological System: Structure Activity Relationships

    International Nuclear Information System (INIS)

    Rajagopal, Appavu; Deepa, Mohan; Govindaraju, Munisamy

    2016-01-01

    While, intramolecular hydrogen bonds have attracted the greatest attention in studies of peptide conformations, the recognition that several other weakly polar interactions may be important determinants of folded structure has been growing. Burley and Petsko provided a comprehensive overview of the importance of weakly polar interactions, in shaping protein structures. The interactions between aromatic rings, which are spatially approximate, have attracted special attention. A survey of the proximal aromatic residue pairs in proteins, allowed Burley and Petsko to suggest that, “phenyl ring centroids are separated by a preferential distance of between 4.5 and 7 Å, and dihedral angles approximately 90° are most common”

  17. N′-(Adamantan-2-ylidenethiophene-2-carbohydrazide

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    Adnan A. Kadi

    2011-11-01

    Full Text Available In the title molecule, C15H18N2OS, a small twist is noted, with the dihedral angle between the central carbohydrazone residue (r.m.s. deviation = 0.029 Å and the thiophene ring being 12.47 (10°. The syn arrangement of the amide H and carbonyl O atoms allows for the formation of centrosymmetric dimers via N—H...O hydrogen bonds. These are linked in the three-dimensional structure by C—H...π interactions. The thiophene ring is disordered over two co-planar orientations, the major component having a site-occupancy factor of 0.833 (2.

  18. N-(3-Chlorophenylmaleamic acid

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    B. Thimme Gowda

    2010-07-01

    Full Text Available In the title compound, C10H8ClNO3, the molecular conformation is stabilized by two intramolecular hydrogen bonds. The first is a short O—H...O hydrogen bond within the maleamic acid unit and the second is a C—H...O hydrogen bond which connects the amide group with the phenyl ring. The maleamic acid unit is essentially planar, with an r.m.s. deviation of 0.044 Å, and makes a dihedral angle of 15.2 (1° with the phenyl ring. In the crystal, intermolecular N—H...O hydrogen bonds link the molecules into C(7 chains running [010].

  19. Bis[μ-(E-N′-(4-oxido-4-phenylbut-3-en-2-ylidenebenzohydrazidato]bis[pyridinecopper(II

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    Mehdi Hatefi

    2010-07-01

    Full Text Available In the crystal structure of the title centrosymmetric dimer, [Cu2(C17H14N2O22(C5H5N2], the CuII atom has an almost perfect square-pyramidal geometry. The CuII ion is coordinated by the NO2 donor atoms of the hydrazide Schiff base ligand, the N atom of the pyridine group and an O atom of the symmetry-related unit. The dihedral angles between the pyridine ring and the two phenyl rings of the ligand are 21.4 (3 and 24.0 (2°. The molecular structure is stabilized by intramolecular C—H...O interactions.

  20. 2-Oxo-2H-chromen-3-yl 4-tert-butylbenzoate

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    Konan René Kambo

    2016-10-01

    Full Text Available In the title coumarin derivative, C20H18O4, the benzene ring of the benzoate group is oriented at a dihedral angle of 57.55 (9° with respect to the planar chromene ring system [maximum deviation from plane is 0.027 (2 Å]. In the crystal, inversion-related molecules are linked into dimers via C—H...O hydrogen bonds, generating R22(12 loops. The dimers are linked by further C—H...O hydrogen bonds forming layers, parallel to the bc plane, which are linked via C—H...π interactions, forming a three-dimensional framework