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Journal articles on the topic 'Dihedral angles'

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Published: 4 June 2021
Last updated: 4 February 2022

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1

Horálek, Vratislav. "Stereology of dihedral angles." Applications of Mathematics 45, no. 6 (December 2000): 411–17. http://dx.doi.org/10.1023/a:1022329432636.

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2

Priestle, John P. "Improved dihedral-angle restraints for protein structure refinement." Journal of Applied Crystallography 36, no. 1 (January 21, 2003): 34–42. http://dx.doi.org/10.1107/s0021889802018265.

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Because of the relatively low-resolution diffraction of typical protein crystals, structure refinement is usually carried out employing stereochemical restraints to increase the effective number of observations. Well defined values for bond lengths and angles are available from small-molecule crystal structures. Such values do not exist for dihedral angles because of the concern that the strong crystal contacts in small-molecule crystal structures could distort the dihedral angles. This paper examines the dihedral-angle distributions in ultra-high-resolution protein structures (1.2 Å or better) as a means of analysing the population frequencies of dihedral angles in proteins and compares these with the stereochemical restraints currently used in one of the more widely used molecular-dynamics refinement packages,X-PLOR, and its successor,CNS. Discrepancies between the restraints used in these programs and what is actually seen in high-resolution protein structures are examined and an improved set of dihedral-angle restraint parameters are derived from these inspections.
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3

Gubernat, Agnieszka, and Ludosław Stobierski. "Dihedral angles in silicon carbide." Ceramics International 29, no. 8 (January 2003): 961–65. http://dx.doi.org/10.1016/s0272-8842(03)00053-1.

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4

Atavin, E. G., and L. V. Vilkov. "Dihedral Angles in Cyclic Molecules." Journal of Structural Chemistry 44, no. 5 (September 2003): 846–51. http://dx.doi.org/10.1023/b:jory.0000029823.17159.0b.

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5

Oldmixon, E. H., J. P. Butler, and F. G. Hoppin. "Dihedral angles between alveolar septa." Journal of Applied Physiology 64, no. 1 (January 1, 1988): 299–307. http://dx.doi.org/10.1152/jappl.1988.64.1.299.

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To determine the dihedral angle, alpha, at the characteristic three-way septal junctions of lung parenchyma, we examined photomicrographs of sections. The three angles, A, formed where three septal traces meet on section, were measured and found to range between approximately 50 and 170 degrees. Theoretical considerations predicted that the dispersion of alpha is much narrower than that of A. The mean of A and alpha is identically 120 degrees. The standard deviation of alpha was inferred from the cumulative distribution function of A. In lungs inflated to 30 cmH2O (VL30), the standard deviation of alpha was very small (approximately 2 degrees) and increased to approximately 6 degrees in lungs inflated to 0.4 VL30. These findings imply that at VL30 tensions exerted by septa are locally homogeneous (2% variation) and at lower lung volumes become less so (6% variation). At high distending pressures, tissue forces are thought to dominate interfacial forces, and therefore the local uniformity of tensions suggests a stress-responsive mechanism for forming or remodeling the connective tissues. The source of the local nonuniformity at lower volumes is unclear but could relate to differences in mechanical properties of alveolar duct and alveoli. Finally, local uniformity does not imply global uniformity.
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6

Sugimoto, Nobuo, and Atsushi Minato. "Retroreflector with acute dihedral angles." Optics Letters 19, no. 20 (October 15, 1994): 1660. http://dx.doi.org/10.1364/ol.19.001660.

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7

Cho, Eung Chun. "Dihedral angles of n-simplices." Applied Mathematics Letters 5, no. 4 (July 1992): 55–57. http://dx.doi.org/10.1016/0893-9659(92)90087-p.

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8

-M. Schlenker, J. "Dihedral Angles of Convex Polyhedra." Discrete & Computational Geometry 23, no. 3 (March 2000): 409–17. http://dx.doi.org/10.1007/pl00009509.

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9

Hogervorst, M. A., and R. A. Eagle. "Accurate Recovery of Structure from Motion under Perspective Projection." Perception 26, no. 1_suppl (August 1997): 176. http://dx.doi.org/10.1068/v970375.

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For small objects rotating over a small angle, the 3-D structure and motion are inseparable. Increasing the angle of rotation helps to define image accelerations while increasing the angular size of the object produces greater perspective effects. Both of these cues could be used by the visual system to disambiguate the structure and motion. In a 2 × 2 design we tested the influence of angular size (8 deg ‘S’ or 32 deg ‘L’) and projection type (perspective ‘P’ or orthographic ‘O’) on the perceived dihedral angle of vertically hinged planes (‘open books’). Stimuli depicted hinged planes with dihedral angles ranging from 35° to 169° rotating over angles ranging from 2° to 58°. The task of the subjects was to match the perceived dihedral angle to that of a probe defined by motion, texture, and binocular disparities. Spearman rank order correlations of subjects' settings with the simulated dihedral angles were high in condition LP ( r=0.93) and decreased in the order LP>=SP>=SO>=LO. In the same order, correlations with the total displacement of the projected points increased, up to r=−0.94 in condition LO, indicating that structure and motion become more and more confounded. While for small rotations and small dihedral angles, the settings are heavily influenced by the amount of rotation, for larger rotations and larger dihedral angles settings are more constant over rotation. These results show that both image acceleration and perspective effects play an important role in increasing the veridicality of perceived structure from motion.
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10

Bakare, Oladapo, Candice Thompson, Yakini Brandy, and Ray J. Butcher. "2-Chloro-N-(2-chlorobenzoyl)-N-(2-ethyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzamide." Acta Crystallographica Section E Structure Reports Online 70, no. 4 (March 29, 2014): o503—o504. http://dx.doi.org/10.1107/s1600536814006035.

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In the title compound, C24H17Cl2N3O3, the quinazolinone ring system is close to planar (r.m.s. deviation = 0.0132 Å), with the imide unit almost perpendicular to it, subtending a dihedral angle of 89.1 (1)°. However, the imide unit itself is not planar, the dihedral angle between the two O=C—N components being 34.6 (1)°. The dihedral angle between the two chlorobenzene rings is 40.50 (7)°, while the angles between these rings and the imide moiety are 54.6 (1) and 58.2 (1)°, respectively. The dihedral angles between the 2-chlorophenyl rings and the quinazolinone ring system are 48.77 (5) and 32.92 (7)° for ringsAandB, respectively. In the crystal, weak C—H...O interactions link the molecules into a three-dimensional array.
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11

Subramanian, Raghavendran, and Kazem Kazerounian. "Residue Level Inverse Kinematics of Peptide Chains in the Presence of Observation Inaccuracies and Bond Length Changes." Journal of Mechanical Design 129, no. 3 (March 13, 2006): 312–19. http://dx.doi.org/10.1115/1.2406102.

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The process of calculating the dihedral angles of a peptide chain from atom coordinates in the chain is called residue level inverse kinematics. The uncertainties and experimental observation inaccuracies in the atoms’ coordinates handicap this otherwise simple and straightforward process. In this paper, we present and analyze three new efficient methodologies to find all the dihedral angles of a peptide chain for a given conformation. Comparison of these results with the dihedral angle values reported in the protein data bank (PDB) indicates significant improvements. While these improvements benefit most modeling methods in protein analysis, it is in particular, very significant in homology modeling where the dihedral angles are the generalized coordinates (structural variables). The first method presented here fits a best plane through five atoms of each peptide unit. The angle between the successive planes is defined as the dihedral angle. The second method is based on the zero-position analysis method. Successive links in this method rotate by the dihedral angles so as to minimize the structural error between respective atoms in the model conformation with given atoms’ coordinates. Dihedral angle final values correspond to the minimum structural error configuration. In this method, singular value decomposition technique is used to best fit the atoms in the two conformations. The third method is a variant of the second method. In this instead of rotating all the links successively only three links are matched each time to extract the dihedral angle of the middle link. By doing so, the error accumulation on the successive links is reduced. This paper focuses on the Euclidean norm as the measure of merit (structural error) to compare different methods with the PDB. This Euclidean norm is further, minimized by optimizing the geometrical features of the peptide plane.
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12

Lehane, Ryan L., James A. Golen, Arnold L. Rheingold, and David R. Manke. "Dimethyl 2,2′-dinitrobiphenyl-4,4′-dicarboxylate." Acta Crystallographica Section E Structure Reports Online 70, no. 3 (February 15, 2014): o305. http://dx.doi.org/10.1107/s1600536814003067.

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The title compound, C16H12N2O8, exhibits two near-planar aromatic ester groups with aryl–ester dihedral angles of 2.1 (2) and 4.2 (3)°. The dihedral angle between the aromatic rings is 58.0 (1)°. The two nitro groups are tilted slightly from the plane of the aromatic rings, making dihedral angles of 14.1 (1) and 8.2 (2)°. In the crystal, molecules are connected by weak C—H...O interactions, forming a three-dimensional network.
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13

Jahns, Hartmut, Pierre Koch, Dieter Schollmeyer, and Stefan Laufer. "1-[2-(Benzylamino)-4-pyridyl]-2-(4-fluorophenyl)ethane-1,2-dione." Acta Crystallographica Section E Structure Reports Online 65, no. 6 (May 29, 2009): o1451. http://dx.doi.org/10.1107/s1600536809019801.

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The crystal structure of the title compound, C20H15FN2O2, contains two crystallographically independent molecules, which are related by a pseudo-inversion center and linked into dimersviaintermolecular N—H...N hydrogen bonds. The 4-fluorophenyl ring of moleculeAmakes dihedral angles of 17.17 (16) and 62.25 (15)°, respectively, with the phenyl and pyridine rings. The 4-fluorophenyl ring of moleculeBmakes dihedral angles of 8.50 (16) and 64.59 (15)°, respectively, with the phenyl and pyridine rings. The dihedral angle between the pyridine ring and the phenyl ring of moleculeA[60.97 (15)°] is bigger than in moleculeB[59.49 (15)°]. The dihedral angle between the two pyridine rings is 1.37 (14)° and between the two phenyl rings is 3.64 (16)°.
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14

Johmoto, Kohei, Takashi Ishida, Akiko Sekine, Hidehiro Uekusa, and Yuji Ohashi. "Relation between photochromic properties and molecular structures in salicylideneaniline crystals." Acta Crystallographica Section B Structural Science 68, no. 3 (May 4, 2012): 297–304. http://dx.doi.org/10.1107/s0108768112010993.

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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°.
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15

Bottomley, GA. "Dihedral Angles of the Cycloheptane Ring." Australian Journal of Chemistry 41, no. 7 (1988): 1139. http://dx.doi.org/10.1071/ch9881139.

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A method is described for calculating sets of dihedral angles in a seven- membered ring with equal tetrahedral bond angles and equal bond lengths. Representative values are given for the separate chair and boat manifolds of solutions.
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16

Kim, Sung-Gon. "N-(2-Formylphenyl)-4-methyl-N-[(4-methylphenyl)sulfonyl]benzenesulfonamide." Acta Crystallographica Section E Structure Reports Online 70, no. 6 (May 17, 2014): o660. http://dx.doi.org/10.1107/s1600536814010666.

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In the title compound, C21H19NO5S2, the dihedral angles between the formylphenyl ring and the two methylphenyl rings are 29.3 (3) and 28.9 (3)°, respectively; the dihedral angle between the methylphenyl rings is 48.4 (2)°. The C—N—S—C torsion angles are −74.1 (2) and −105.4 (2)°. In the crystal, molecules are linked by pairs of C—H...O hydrogen bonds, forming inversion dimers.
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17

Vieira, Vanessa C. M., James A. Golen, Arnold L. Rheingold, and David R. Manke. "Dimethyl 2-nitrobiphenyl-4,4′-dicarboxylate." Acta Crystallographica Section E Structure Reports Online 70, no. 3 (February 28, 2014): o371. http://dx.doi.org/10.1107/s1600536814004218.

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The title compound, C16H13NO6, exhibits a biphenyl unit with a dihedral angle between the two aryl rings of 56.01 (5)°. The two ester groups vary slightly from planarity, with aryl–ester dihedral angles of 4.57 (5) and 16.73 (5)°. The nitro group is turned from the aromatic unit with an aryl–nitro dihedral angle of 48.66 (4)°. In the crystal, molecules are connected by weak C—H...O interactions, forming a three-dimensional network.
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18

Wang, Guo-Xi, and Heng-Yun Ye. "5-(4′-Methylbiphenyl-2-yl)-2-triphenylmethyl-2H-tetrazole." Acta Crystallographica Section E Structure Reports Online 63, no. 11 (October 26, 2007): o4410. http://dx.doi.org/10.1107/s1600536807051537.

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The title compound, C33H26N4, was synthesized in two steps from 2-phenylbenzonitrile. Geometric parameters are in the usual ranges. The tetrazole ring encloses dihedral angles of 45.76 (9), 71.44 (8) and 72.38 (6)° with the three phenyl rings of the triphenylmethyl group. The dihedral angle between the tetrazole ring and the benzene ring directly attached to it is 49.13 (8)° and the dihedral angle between the aromatic rings of the biphenyl group is 54.29 (8)°.
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19

Guo, Y. Z., J. G. Liu, and S. Y. Yang. "5-(2,5-Dioxooxolan-3-yl)-8-methyl-3,3a,4,5-tetrahydro-1H-naphtho[1,2-c]furan-1,3-dione." Acta Crystallographica Section E Structure Reports Online 69, no. 2 (January 12, 2013): o226. http://dx.doi.org/10.1107/s1600536813000482.

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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.
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20

Zukerman-Schpector, Julio, I. Caracelli, Hélio A. Stefani, Amna N. Khan, and Edward R. T. Tiekink. "Crystal structure of ethyl 2-[(4-bromophenyl)amino]-3,4-dimethylpent-3-enoate." Acta Crystallographica Section E Structure Reports Online 70, no. 10 (September 24, 2014): o1122—o1123. http://dx.doi.org/10.1107/s1600536814020832.

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In the title compound, C15H20BrNO2, there are two independent molecules (AandB) comprising the asymmetric unit and these adopt very similar conformations. InA, the dihedral angle between the CO2and MeC=CMe2groups is 80.7 (3)°, and these make dihedral angles of 3.5 (3) and 84.09 (16)°, respectively, with the bromobenzene ring. The equivalent dihedral angles for moleculeBare 78.4 (3), 2.1 (3) and 78.37 (12)°, respectively. The most prominent interactions in the crystal packing are amine-N—H...O(carbonyl) hydrogen bonds between the two independent molecules, resulting in non-centrosymmetric ten-membered {...OC2NH}2synthons. Statistical disorder is noted for each of the terminal methyl groups of the ethyl residues.
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21

Nesterov, Volodymyr V., Andrea Suina, Mikhail Yu Antipin, Tatiana V. Timofeeva, Stephen Barlow, and Seth R. Marder. "N,N-Dimethyl-N′-[(1E,2E)-3-(4-nitrophenyl)prop-2-enylidene]benzene-1,4-diamine and N,N-dimethyl-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]-1-naphthylamine." Acta Crystallographica Section C Crystal Structure Communications 59, no. 11 (October 11, 2003): o625—o628. http://dx.doi.org/10.1107/s0108270103020985.

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Syntheses and X-ray structural investigations have been carried out for the two title compounds, viz. C17H17N3O2, (I), and C22H20N2O2, (II). The molecular skeleton of (I) is slightly non-planar; the dihedral angles between the conjugated linkage and the p-(dimethylamino)phenyl ring, and between the linkage and the p-nitrophenyl ring are 13.0 (2) and 13.8 (2)°, respectively. The dihedral angle between the slightly pyramidal dimethylamine substituent and the aromatic ring is 23.3 (1)°. The molecular skeleton of (II) is not planar; the dihedral angles between the conjugated linkage and the naphthalene ring, and between the linkage and the substituted phenyl ring are 36.1 (2) and 2.7 (3)°, respectively. The dimethylamine substituent in (II) has a pyramidal geometry; the dihedral angle between this substituent and the naphthalene ring is 71.7 (1)°. The dihedral angle between the nitro group and the plane of the substituted phenyl ring is 9.0 (3)°. There is a weak intermolecular C—H...O hydrogen bond in the crystal structure of (II), which links the molecules into centrosymmetric dimers. Molecular mechanics calculations of molecular conformations have shown that the crystal environment influences the conformation more in (I) than in (II).
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22

Moreno-Fuquen, Rodolfo, Geraldine Hernandez, Javier Ellena, Carlos A. De Simone, and Juan C. Tenorio. "4-Formyl-2-nitrophenyl 2-chlorobenzoate." Acta Crystallographica Section E Structure Reports Online 69, no. 12 (November 23, 2013): o1806. http://dx.doi.org/10.1107/s1600536813031346.

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In the title compound, C14H8ClNO5, the benzene rings form a dihedral angle of 19.55 (9)°. The mean plane of the central ester group [r.m.s. deviation = 0.024 Å] forms dihedral angles of 53.28 (13) and 36.93 (16)°, respectively, with the nitro- and chloro-substituted rings. The nitro group forms a dihedral angle of 19.24 (19)° with the benzene ring to which it is attached. In the crystal, molecules are linked by weak C—H...O hydrogen bonds, formingC(7) chains, which run along [100].
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23

Troshin, Konstantin, Peter Mayer, and Herbert Mayr. "(R,E)-3-(4-Chlorophenyl)-1-phenylallyl 4-nitrobenzoate." Acta Crystallographica Section E Structure Reports Online 68, no. 8 (July 25, 2012): o2549. http://dx.doi.org/10.1107/s1600536812032813.

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The title compound, C22H16ClNO4, adopts a conformation in which the phenyl ring plane forms similar dihedral angles with the nitrobenzoate C6ring [76.97 (8)°] and the chlorophenyl group [76.95 (8)°]; the dihedral angle between the chlorophenyl and nitrobenzoate rings is 66.43 (8)°. In the crystal, π–π stacking is observed between the latter two planes, with a dihedral angle of 1.79 (8)° and a centroid–centroid distance of 3.735 (1) Å. In addition, molecules are linked along [100] by weak C—H...O contacts.
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24

Wood, Matthew J., and Jonathan D. Hirst. "Protein secondary structure prediction with dihedral angles." Proteins: Structure, Function, and Bioinformatics 59, no. 3 (March 18, 2005): 476–81. http://dx.doi.org/10.1002/prot.20435.

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25

Reeds, James A., and James P. Butler. "Stereology of Dihedral Angles II: Distribution Function." SIAM Journal on Applied Mathematics 47, no. 3 (June 1987): 678–87. http://dx.doi.org/10.1137/0147046.

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26

Trigunait, Ankur, Kannan Damodharan, Bakthadoss Manickam, and Gunasekaran Krishnasamy. "Crystal structure of methyl (2Z)-2-{[N-(2-formylphenyl)-4-methylbenzenesulfonamido]methyl}-3-(4-methoxyphenyl)prop-2-enoate." Acta Crystallographica Section E Crystallographic Communications 71, no. 12 (December 1, 2015): o1088—o1089. http://dx.doi.org/10.1107/s2056989015024172.

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In the title compound, C26H25NO6S, the S atom shows a distorted tetrahedral geometry, with O—S—O [119.46 (9)°] and N—S—C [107.16 (7)°] angles deviating from ideal tetrahedral values, a fact attributed to the Thorpe–Ingold effect. The sulfonyl-bound phenyl ring forms dihedral angles of 41.1 (1) and 83.3 (1)°, respectively, with the formylphenyl and phenyl rings. The dihedral angle between formylphenyl and phenyl rings is 47.6 (1)°. The crystal packing features C—H...O hydrogen-bond interactions.
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27

Zhang, Shu-Ping, Zhao-Di Liu, and Si-Chang Shao. "4-(4-Chlorophenyl)-5-(4-methylphenyl)-3-(2-pyridyl)-4H-1,2,4-triazole." Acta Crystallographica Section E Structure Reports Online 62, no. 4 (March 8, 2006): o1279—o1280. http://dx.doi.org/10.1107/s1600536806007690.

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In the title compound, C20H15ClN4, the two benzene rings form dihedral angles of 30.95 (9) and 70.69 (6)° with the triazole ring, and the dihedral angle between the triazole and the pyridine rings is 43.38 (8)°. Intermolecular C—H...N hydrogen bonds are observed in the crystal structure.
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28

Abdel-Aziz, Hatem A., Hazem A. Ghabbour, Suchada Chantrapromma, and Hoong-Kun Fun. "3-Acetyl-1,5-diphenyl-1H-pyrazole-4-carbonitrile." Acta Crystallographica Section E Structure Reports Online 68, no. 4 (March 17, 2012): o1095—o1096. http://dx.doi.org/10.1107/s1600536812010938.

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The title compound, C18H13N3O, has a butterfly-like structure, in which the pyrazole ring forms dihedral angles of 59.31 (8) and 57.24 (8)° with the two phenyl rings. The dihedral angle between the two phenyl rings is 64.03 (8)°. The pyrazole ring and the C—C=O plane of the acetyl group are twisted slightly, making a dihedral angle of 7.95 (18)°. In the crystal, molecules are linked through weak C—H...N and C—H...O interactions into a helical chain along thea-axis direction.
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29

Rao, H. Surya Prakash, Ramalingam Gunasundari, and Jayaraman Muthukumaran. "Crystal structure analysis of ethyl 3-(4-chlorophenyl)-1,6-dimethyl-4-methylsulfanyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate." Acta Crystallographica Section E Crystallographic Communications 76, no. 3 (February 25, 2020): 443–45. http://dx.doi.org/10.1107/s2056989020002479.

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In the title compound, C18H18ClN3O2S, the dihedral angle between the fused pyrazole and pyridine rings is 3.81 (9)°. The benzene ring forms dihedral angles of 35.08 (10) and 36.26 (9)° with the pyrazole and pyridine rings, respectively. In the crystal, weak C—H...O hydrogen bonds connect molecules along [100].
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30

Zhang, Shu-Ping, Zhao-Di Liu, Shui-Deng Chen, Song Yang, and Si-Chang Shao. "4-(4-Methoxyphenyl)-5-(4-methylphenyl)-3-(2-pyridyl)-4H-1,2,4-triazole." Acta Crystallographica Section E Structure Reports Online 62, no. 4 (March 22, 2006): o1516—o1517. http://dx.doi.org/10.1107/s1600536806009718.

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In the title compound, C21H18N4O, the p-methoxyphenyl and p-tolyl rings form dihedral angles of 61.33 (7) and 31.16 (7)°, respectively, with the triazole ring, and the dihedral angle between the triazole and pyridine rings is 46.25 (7)°. Intermolecular C—H...N hydrogen bonds link inversion-related molecules into chains.
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31

Mohamed, Shaaban K., Joel T. Mague, Mehmet Akkurt, Mustafa R. Albayati, and Alaa F. Mohamed. "Crystal structure of 1-(2,4-dinitrophenyl)-3,5-diphenyl-1H-pyrazole." Acta Crystallographica Section E Crystallographic Communications 71, no. 12 (November 14, 2015): o931—o932. http://dx.doi.org/10.1107/s2056989015021350.

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In the title molecule, C21H14N4O4, the phenyl rings make dihedral angles of 39.61 (8) and 9.4 (1)°, respectively, with the central pyrazole ring. The dihedral angle between the pyrazole and dinitrophenyl rings is 46.95 (5)°. In the crystal, molecules pack in helical stacks parallel to theaaxis aided by weak C—H...O interactions.
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32

Raja, Rajamani, Mani Jayanthi, Perumal Rajakumar, and A. SubbiahPandi. "Crystal structure of 2,2′-bis[(2-chlorobenzyl)oxy]-1,1′-binaphthalene." Acta Crystallographica Section E Crystallographic Communications 71, no. 9 (August 6, 2015): o637—o638. http://dx.doi.org/10.1107/s2056989015014322.

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In the title binaphthyl compound, C34H24Cl2O2, the dihedral angle between the two naphthyl ring systems (r.m.s. deviations = 0.016 and 0.035 Å) is 76.33 (8)°. The chlorophenyl rings make dihedral angles of 58.15 (12) and 76.21 (13)° with the naphthyl ring to which they are linked. The dihedral angle between the planes of the two chlorophenyl rings is 27.66 (16)°. In the crystal, C—H...O hydrogen bonds link molecules into chains propagating along [1-10]. The chains are linked by C—H...π interactions, forming a three-dimensional framework.
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33

Derabli, Chamseddine, Raouf Boulcina, Sofiane Bouacida, Hocine Merazig, and Abdelmadjid Debache. "2-(2-Chloro-8-methylquinolin-3-yl)-4-phenyl-1,2-dihydroquinazoline." Acta Crystallographica Section E Structure Reports Online 69, no. 11 (October 31, 2013): o1719—o1720. http://dx.doi.org/10.1107/s1600536813029334.

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In the title compound, C24H18ClN3, the dihydroquinazoline and methyl-substituted quinoline benzene rings make a dihedral angle of 78.18 (4)° and form dihedral angles of 45.91 (5) and 79.80 (4)°, respectively, with the phenyl ring. The dihedral angle between the phenyl ring of dihydroquinazoline and the methyl-substituted benzene ring of quinoline is 78.18 (4)°. The crystal packing can be described as crossed layers parallel to the (011) and (0-11) planes. The structure features N—H...N hydrogen bonds and π–π interactions [centroid–centroid distance between phenyl rings = 3.7301 (9) Å].
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34

Fun, Hoong-Kun, Tze Shyang Chia, Mashooq A. Bhat, Mohamed A. Al-Omar, and Hatem A. Abdel-Aziz. "(E)-2-(2,3-Dimethylanilino)-N′-(thiophen-2-ylmethylidene)benzohydrazide." Acta Crystallographica Section E Structure Reports Online 68, no. 8 (July 25, 2012): o2524—o2525. http://dx.doi.org/10.1107/s160053681203259x.

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In the title compound, C20H19N3OS, the central benzene ring makes dihedral angles of 45.36 (9) and 55.33 (9)° with the thiophene ring and the dimethyl-substituted benzene ring, respectively. The dihedral angle between the thiophene ring and dimethyl-substituted benzene ring is 83.60 (9)°. The thiophene ring and the benzene ring are twisted from the mean plane of the C(=O)—N—N=C bridge [maximum deviation = 0.0860 (13) Å], with dihedral angles of 23.86 (9) and 24.77 (8)°, respectively. An intramolecular N—H...O hydrogen bond generates anS(6) ring. In the crystal, molecules are linked by N—H...O and C—H...O hydrogen bonds to the same acceptor atom, forming sheets lying parallel to thebcplane. The crystal packing also features C—H...π interactions.
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35

Yin, Ben-Tao, Jing-Song Lv, Yan Wang, and Cheng-He Zhou. "(Z)-1-(2,4-Difluorophenyl)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one." Acta Crystallographica Section E Structure Reports Online 68, no. 4 (March 28, 2012): o1197. http://dx.doi.org/10.1107/s1600536812012123.

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In the title molecule, C17H10F3N3O, the C=C bond connecting the triazole ring and 4-fluorophenyl groups adopts aZconformation. The triazole ring forms dihedral angles of 15.3 (1) and 63.5 (1)°, with the 2,4-difluoro-substituted and 4-fluoro-substituted benzene rings, respectively. The dihedral angle between the two benzene rings is 51.8 (1)°.
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36

Fun, Hoong-Kun, Ching Kheng Quah, and Dongdong Wu. "1-(4-Methoxyphenyl)ethane-1,2-diyl 1,1′-biphenyl-2,2′-dicarboxylate." Acta Crystallographica Section E Structure Reports Online 68, no. 6 (May 5, 2012): o1628. http://dx.doi.org/10.1107/s160053681201848x.

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In the title molecule, C23H18O5, the methoxy-substituted benzene ring makes dihedral angles of 65.12 (4) and 88.55 (4)° with the other two benzene rings. These two benzene rings form a dihedral angle of 45.70 (4)°. In the crystal, molecules are linked into inversion dimers by pairs of weak C—H...O hydrogen bonds.
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37

Ju, Zhi-Yu, Gong-Chun Li, Chao Li, Jie Wang, and Feng-Ling Yang. "6-Benzyloxy-2-phenylpyridazin-3(2H)-one." Acta Crystallographica Section E Structure Reports Online 68, no. 6 (May 5, 2012): o1646. http://dx.doi.org/10.1107/s1600536812018776.

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In the title compound, C17H14N2O2, the central pyridazine ring forms dihedral angles of 47.29 (5) and 88.54 (5)° with the benzene rings, while the dihedral angle between the benzene rings is 62.68 (6)°. In the crystal, molecules are linked by two weak C—H...O hydrogen bonds and three weak C—H...π interactions.
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38

Shanthi, D., T. Vidhya Sagar, M. Kayalvizhi, G. Vasuki, and A. Thiruvalluvar. "(E)-1-([1,1′-Biphenyl]-4-yl)-3-(2-methylphenyl)prop-2-en-1-one." Acta Crystallographica Section E Structure Reports Online 70, no. 7 (June 25, 2014): o809—o810. http://dx.doi.org/10.1107/s1600536814014317.

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In the title molecule, C22H18O, theo-tolyl ring is connected through a conjugated double bond. The molecule adopts anEconformation and the C—C=C—C torsion angle is 178.77 (13)°. The overall conformation may be described by the values of dihedral angles between the different planes. The terminal rings are twisted by an angle of 54.75 (8)°, while the biphenyl part is not planar, the dihedral angle between the planes of the rings being 40.65 (8)°. The dihedral angle between the benzene rings is 14.10 (7)°. There are three weak C—H...π interactions found in the crystal structure. No classic hydrogen bonds are observed.
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39

Jackson, Michael, and Henry H. Mantsch. "Protein secondary structure from FT-IR spectroscopy: correlation with dihedral angles from three-dimensional Ramachandran plots." Canadian Journal of Chemistry 69, no. 11 (November 1, 1991): 1639–42. http://dx.doi.org/10.1139/v91-240.

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The frequency of the so-called "amide I" band (amide C=O stretching vibration, vC=O) of proteins is discussed in terms of the dihedral angles of the various secondary structures present within proteins. We propose that in the case of intra- or intermolecular hydrogen-bonded amide carbonyl groups the frequency of this absorption can be directly related to the [Formula: see text], ψ angles of the amide moieties for the major secondary structures. Amide I bands at frequencies above those found for non-hydrogen bonded amide carbonyl groups are rationalized in terms of a change in the third dihedral angle, ω. Rotation around the amide C—N bond in sterically demanding structures, such as turns where ω deviates from 180°, is expected to cause an increase in the electron density of the amide carbonyl groups and so increase vC=O to frequencies greater than that seen for unperturbed carbonyl groups. Key words: FT-IR spectroscopy, proteins, structure, dihedral angles.
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40

Wang, Hao-Wei, Jun Ren, Wen-Bo Ye, and Jia-Xiang Yang. "4-(Anthracen-9-yl)-2-phenyl-6-(pyridin-2-yl)pyridine." Acta Crystallographica Section E Structure Reports Online 68, no. 4 (March 28, 2012): o1210. http://dx.doi.org/10.1107/s1600536812012299.

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In the title compound, C30H20N2, the anthracene ring system is approximately planar [maximum deviation = 0.035 (2) Å] and is nearly perpendicular to the central pyridine ring, making a dihedral angle of 75.73 (7)°. The terminal pyridine ring and the phenyl ring are oriented at dihedral angles of 8.11 (10) and 13.22 (10)°, respectively, to the central pyridine ring.
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41

Kang, Sung Kwon, Nam Sook Cho, and Siyoung Jang. "5-({3-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzyl}sulfanyl)-1,3,4-thiadiazol-2-amine." Acta Crystallographica Section E Structure Reports Online 68, no. 4 (March 31, 2012): o1241. http://dx.doi.org/10.1107/s1600536812013116.

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In the title compound, C12H12N6S4, the two terminal thiadiazole rings are twisted with respect to the central benzene ring, making dihedral angles of 54.28 (4) and 76.56 (3)°. The dihedral angle between the two thiadiazole rings is 27.77 (4)°. Intermolecular N—H...N hydrogen bonds stabilize the crystal packing, linking the molecules into a tape along thebaxis.
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42

Koch, Pierre, Dieter Schollmeyer, and Stefan Laufer. "4-[3-(4-Fluorophenyl)quinoxalin-2-yl]-N-isopropylpyridin-2-amine." Acta Crystallographica Section E Structure Reports Online 65, no. 6 (May 20, 2009): o1344. http://dx.doi.org/10.1107/s1600536809018285.

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In the crystal structure of the title compound, C22H19FN4, the quinoxaline system makes dihedral angles of 32.07 (13) and 69.64 (13)° with the 4-fluorophenyl and pyridine rings, respectively. The 4-fluorophenyl ring makes a dihedral angle of 71.77 (16)° with the pyridine ring. The crystal structure is stabilized by intermolecular N—H...N hydrogen bonding.
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43

Karrouchi, Khalid, M'hammed Ansar, Smaail Radi, Mohamed Saadi, and Lahcen El Ammari. "Crystal structure ofN′-diphenylmethylidene-5-methyl-1H-pyrazole-3-carbohydrazide." Acta Crystallographica Section E Crystallographic Communications 71, no. 11 (October 28, 2015): o890—o891. http://dx.doi.org/10.1107/s2056989015020071.

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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.
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44

Sasagawa, Kosuke, Daichi Hijikata, Taro Kusakabe, Akiko Okamoto, and Noriyuki Yonezawa. "4-{[8-(4-Acetyloxybenzoyl)-2,7-dimethoxynaphthalen-1-yl]carbonyl}phenyl acetate." Acta Crystallographica Section E Structure Reports Online 68, no. 8 (July 21, 2012): o2503. http://dx.doi.org/10.1107/s160053681203228x.

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In the molecule of the title compound, C30H24O8, the two 4-acetoxybenzoyl groups at the 1- and 8-positions of the naphthalene ring system are aligned almost antiparallel, and the two benzene rings make a dihedral angle of 54.21 (9)°. The dihedral angles between the benzene rings and the naphthalene ring system are 63.63 (8) and 78.54 (8)°.
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45

Shao, Yutian, Chao Yang, and Wujiong Xia. "2-[(Diphenylphosphoryl)(hydroxy)methyl]-5-methoxyphenol." Acta Crystallographica Section E Structure Reports Online 68, no. 6 (May 12, 2012): o1708. http://dx.doi.org/10.1107/s1600536812020685.

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In the title compound, C20H19O4P, the dihedral angle between the phenyl rings is 73.3 (4)° and the dihedral angles between the benzene ring and the two phenyl rings are 43.0 (3) and 54.3 (1)°. In the crystal, O—H...O hydrogen bonds and weak O—H...O interactions are observed, which form a supramolecular sheet parallel to (010).
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46

Shreevidhyaa Suressh, V., S. Sathya, A. Akila, S. Ponnuswamy, and G. Usha. "Crystal structure of 1-[2,4-bis(4-methoxyphenyl)-3-azabicyclo[3.3.1]nonan-3-yl]ethanone." Acta Crystallographica Section E Structure Reports Online 70, no. 11 (October 24, 2014): o1171—o1172. http://dx.doi.org/10.1107/s1600536814022545.

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In the title compound, C24H29NO3, the azabicycle contains two six-membered rings,viz.a cyclohexane ring and a piperidine ring. The first adopts a chair conformation and the second a half-chair conformation. The dihedral angle between their mean planes is 86.21 (13)°, indicating that they are almost perpendicular to one another. The dihedral angle between the planes of the 4-methoxyphenyl rings is 17.51 (13)°, and they make dihedral angles of 81.9 (3) and 81.3 (3)° with the ethan-1-one group. In the crystal, molecules are linked by C—H...π interactions forming chains along [10-1].
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47

Vasanthi, R., D. Reuben Jonathan, K. S. Elizhlarasi, B. K. Revathi, and G. Usha. "Crystal structure of (2E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one." Acta Crystallographica Section E Structure Reports Online 70, no. 11 (October 29, 2014): o1202—o1203. http://dx.doi.org/10.1107/s1600536814023368.

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In the title compound, C17H16O4, the dihedral angle between the benzene rings is 21.22 (1)° and the mean plane of the prop-2-en-1-one group makes dihedral angles of 10.60 (1) and 11.28 (1)°, respectively, with those of the hydroxyphenyl and ethoxyphenyl rings. The ethoxy substituent forms a dihedral angle of 88.79 (2)° with the the prop-2-en-1-one group, which is found to be slightly twisted. In the crystal, phenolic O—H...O hydrogen bonds to the carbonyl O atom form a two-dimensional supramolecular network structure lying parallel to (010).
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48

Wang, Hewen. "Crystal structure of (E)-3-[4-(benzylideneamino)-5-sulfanylidene-3-(p-tolyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)-1-phenylpropan-1-one." Acta Crystallographica Section E Crystallographic Communications 71, no. 12 (December 1, 2015): o1080—o1081. http://dx.doi.org/10.1107/s2056989015023804.

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The title compound, C32H28N4O2S, crystallizes as a racemate. In the molecule, the bond-angle sum at the C atom of the sulfanylidene entity bound to the triazole ring is 360°, with an annular N—C—N bond angle of 102.6 (2)° and two larger N—C—S angles of 127.3 (2) and 130.1 (2)°. The essentially planar 1,2,4-triazole ring (r.m.s. deviation = 0.013 Å) is nearly perpendicular to the phenylpropanone and methoxyphenyl rings , making dihedral angles of 76.9 (2) and 85.2 (2)°, respectively and subtends dihedral angles of 17.6 (2) and 40.3 (2)° with the tolyl and benzylideneamino rings, respectively. There is no π–π stacking between the molecules. The crystal packing is dominated by weak C—H...O and C—H...N interactions, leading to a three-dimensional network structure. An intramolecular C—H...S interaction also occurs.
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49

Price, Ivy K., Celine Rougeot, and Jason E. Hein. "Crystal structure of 5,7-diphenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine." Acta Crystallographica Section E Crystallographic Communications 71, no. 3 (February 21, 2015): o192. http://dx.doi.org/10.1107/s2056989015002984.

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In the title molecule, C16H13N5, the plane of the tetrazole ring forms dihedral angles of 16.37 (7) and 76.59 (7)° with the two phenyl rings. The dihedral angle between the phenyl rings is 68.05 (6)°. The pyrimidine ring is in a flattened boat conformation. In the crystal, molecules are linked by pairs of N—H...N hydrogen bonds, forming inversion dimers.
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50

Kumar, Balbir, Madhvi Bhardwaj, Satya Paul, Rajni Kant, and Vivek K. Gupta. "Crystal structure of 1-(4-fluorophenyl)-4-(4-methoxyphenyl)-1H-1,2,3-triazole." Acta Crystallographica Section E Crystallographic Communications 71, no. 8 (July 4, 2015): o534—o535. http://dx.doi.org/10.1107/s2056989015012153.

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In the title compound, C15H12FN3O, the triazole ring forms dihedral angles of 30.57 (8) and 21.81 (9)° with the fluoro-substituted and methoxy-substituted benzene rings, respectively. The dihedral angle between the benzene rings is 51.53 (7)°. In the crystal, π–π interactions between the triazole rings [centroid–centroid seperations = 3.774 (2) and 3.841 (2) Å] form chains along [010].
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