scholarly journals Crystal structure of 5-chloro-N1-(5-phenyl-1H-pyrazol-3-yl)benzene-1,2-diamine

2017 ◽  
Vol 73 (6) ◽  
pp. 876-879
Author(s):  
Yegor Yartsev ◽  
Vitaliy Palchikov ◽  
Alexandr Gaponov ◽  
Svitlana Shishkina
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Pyrazole Ring ◽  
Steric Repulsion ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Bond Forming ◽  
Compound C ◽  
Phenyl Rings ◽  
Independent Molecules

The title compound, C15H13ClN4, crystallizes with two independent molecules (AandB) in the asymmetric unit, which are far from planar as a result of steric repulsion between the rings. The benzene and phenyl rings are inclined to the central pyrazole ring by 46.64 (10) and 17.87 (10)° in moleculeA, and by 40.02 (10) and 14.18 (10)° in moleculeB. The aromatic rings are inclined to one another by 58.77 (9)° in moleculeA, and 36.95 (8)° in moleculeB. In the crystal, theAandBmolecules are linked by two pairs of N—H...N hydrogen bonds formingA–Bdimers. These are further linked by a fifth N—H...N hydrogen bond, forming tetramer-like units that stack along thea-axis direction, forming columns, which are in turn linked by C—H...π interactions, forming layers parallel to theacplane.

scholarly journals Crystal structure of (E)-2-{[(4-anilinophenyl)imino]methyl}phenol

2015 ◽  
Vol 71 (1) ◽  
pp. 28-30 ◽  
Author(s):  
Md. Serajul Haque Faizi ◽  
Turganbay S. Iskenderov ◽  
Natalia O. Sharkina
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Compound C ◽  
Independent Molecules ◽  
Phenol Ring

The title compound, C19H16N2O, crystallized with two independent molecules (AandB) in the asymmetric unit. There is an intramolecular O—H...N hydrogen bond in each molecule with the phenol ring being inclined to the central benzene ring by 4.93 (14) and 7.12 (14)° in moleculesAandB, respectively. The conformation of the two molecules differs essentially in the orientation of the terminal aminophenyl ring with respect to the central benzene ring; this dihedral angle is 50.51 (4)° in moleculeAand 54.61 (14)° in moleculeB. The two outer aromatic rings are inclined to one another by 51.39 (14) and 49.88 (14)° in moleculesAandB, respectively. In the crystal, molecules are connected by N—H...O hydrogen bonds generating –A-B–A–B– zigzag chains extending along [010]. The chains are linkedviaC—H...π interactions involving neighbouringAmolecules, forming slabs lying parallel to (100).

2-Carbamoyl-3-pyridyl benzoate

2007 ◽  
Vol 63 (3) ◽  
pp. o1421-o1422
Author(s):  
Gilles Gasser ◽  
Helen Stoeckli-Evans
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Pyridine Ring ◽  
Carboxylate Group ◽  
Asymmetric Unit ◽  
Compound C ◽  
Phenyl Rings ◽  
Independent Molecules

The title compound, C13H10N2O3, crystallizes with two independent molecules (A and B) per asymmetric unit. In both molecules, there is an intramolecular N—H...N hydrogen bond and the two molecules are linked by C—H...π interactions. The main differences between the two molecules concern the orientation of the amide unit with respect to the pyridine ring, and the orientation of the carboxylate group with respect to both the pyridine and phenyl rings. In the crystal structure, symmetry-related molecules are linked by N—H...N, N—H...O and C—H...O hydrogen bonds, forming a slab-like structure, two molecules thick, which are stacked in the c-axis direction.

scholarly journals Crystal structure of pyrazoxyfen

2015 ◽  
Vol 71 (12) ◽  
pp. o1033-o1034 ◽  
Author(s):  
Eunjin Kwon ◽  
Jineun Kim ◽  
Gihaeng Kang ◽  
Tae Ho Kim
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Pyrazole Ring ◽  
Dihedral Angles ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Phenyl Rings ◽  
Independent Molecules

The title compound, C20H16Cl2N2O3(systematic name: 2-{[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl}oxy}-1-phenylethan-1-one), is the benzoylpyrazole herbicide pyrazoxyfen. The asymmetric unit comprises two independent molecules,AandB, in which the pyrazole ring makes dihedral angles of 80.29 (10) and 61.70 (10)° and 87.60 (10) and 63.92 (8)°, respectively, with the dichlorophenyl and phenyl rings. In the crystal, C—H...O and C—H...N hydrogen bonds, and C—H...π and π–π [3.646 (2) Å] interactions link adjacent molecules, forming a two-dimensional network parellel to (011). In addition, the networks are linked by weak intermolecular C—Cl...π [3.356 (2), 3.950 (2), 3.250 (2) and 3.575 (2) Å] interactions, resulting in a three-dimensional architecture.

scholarly journals 4-Chloro-2-[(2,6-diisopropylphenyl)iminomethyl]phenol

2012 ◽  
Vol 68 (6) ◽  
pp. o1721-o1721
Author(s):  
P. Balamurugan ◽  
K. Kanmani Raja ◽  
D. Easwaramoorthy ◽  
G. Chakkaravarthi ◽  
G. Rajagopal
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Π Interactions ◽  
Compound C ◽  
Independent Molecules

The asymmetric unit of the title compound, C19H22ClNO, contains two independent molecules in which the dihedral angles between the aromatic rings are 76.45 (9) and 74.69 (9)°. An intramolecular O—H...N hydrogen bond occurs in each molecule. The crystal structure features weak C—H...π interactions.

scholarly journals 3-Methyl-5,6-diphenyl-1H-pyrazolo[1,2-a]cinnolin-1-one

IUCrData ◽  
2017 ◽  
Vol 2 (4) ◽  
Author(s):  
Sivakalai Mayakrishnan ◽  
Y. Arun ◽  
Narayanan Uma Maheswari
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Bond Forming ◽  
Compound C ◽  
Phenyl Rings ◽  
Independent Molecules ◽  
Ring Motif

The asymmetric unit of the title compound, C24H18N2O, comprises two crystallographically independent molecules (AandB), with slightly different conformations. In each molecule, there is an intramolecular C—H...O hydrogen bond forming anS(6) ring motif. The pyridazine rings of the pyrazolo[1,2-a]cinnoline units have screw-boat conformations. Their mean planes are inclined to the phenyl rings by 83.81 (8) and 74.19 (8)° in moleculeA, and 89.72 (8) and 71.07 (8)° in moleculeB. In the crystal, theAandBmolecules are linked by a pair of C—H...O hydrogen bonds, forming an A–B dimer with anR22(14) ring motif. These dimers are linked by further C—H...O hydrogen bonds, forming ribbons propagating along theb-axis direction. The ribbons are linked by a number of C—H...π interactions, forming a three-dimensional structure.

scholarly journals Crystal structure ofN-[(4-ethoxyphenyl)carbamothioyl]cyclohexanecarboxamide

2015 ◽  
Vol 71 (11) ◽  
pp. o820-o821
Author(s):  
G. Vimala ◽  
J. Haribabu ◽  
S. Srividya ◽  
R. Karvembu ◽  
A. SubbiahPandi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Chair Conformation ◽  
Cyclohexane Ring ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules ◽  
Ring Motif

The asymmetric unit of the title compound, C16H22N2O2S, contains two crystallographically independent molecules (AandB). In moleculeA, the cyclohexane ring is disordered over two orientations [occupancy ratio 0.841 (10):0.159 (10)]. In each molecule, the central carbonyl thiourea unit is nearly planar (r.m.s. deviations for all non-H atoms of 0.034 Å in moleculeAand 0.094 Å in moleculeB). In both molecules, the cyclohexane ring adopts a chair conformation. The mean plane of the cyclohexane ring makes dihedral angles of 35.8 (4) (moleculeA) and 20.7 (3)° (moleculeB) with that of the benzene ring. Each molecule features an intramolecular N—H...O hydrogen bond, which closes anS(6) ring motif. In the crystal, molecules are linkedviapairs of weak N—H...S interactions, forming inversion dimers with anR22(8) ring motif for both molecules. The crystal structure also features weak C—H...π ring interactions.

scholarly journals Crystal structure of (E)-2-({[2-(1,3-dioxan-2-yl)phenyl]imino}methyl)phenol

2015 ◽  
Vol 71 (5) ◽  
pp. o357-o358
Author(s):  
Zhengyi Li ◽  
Song Shi ◽  
Kun Zhou ◽  
Liang Chen ◽  
Xiaoqiang Sun
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Condensation Reaction ◽  
Chair Conformation ◽  
Equatorial Position ◽  
Aromatic Rings ◽  
Bond Forming ◽  
Compound C ◽  
Ring Motif

The title compound, C17H17NO3, prepared by the condensation reaction of 2-(1,3-dioxan-2-yl)aniline and salicylaldehyde, has anEconformation about the C=N bond. The six-membered O-heterocycle adopts a chair conformation, with the bond to the aromatic ring located at its equatorial position. The dihedral angle between the aromatic rings is 36.54 (9)°. There is an intramolecular N—H...O hydrogen bond forming anS(6) ring motif. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming chains along thea-axis direction. Within the chains, there are C—H...π interactions involving adjacent molecules.

scholarly journals 2-[(2,6-Diisopropylphenyl)iminomethyl]-4-iodophenol

2012 ◽  
Vol 68 (6) ◽  
pp. o1915-o1915
Author(s):  
P. Balamurugan ◽  
K. Kanmani Raja ◽  
I. Mohammed Bilal ◽  
G. Chakkaravarthi ◽  
G. Rajagopal
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Molecular Structures ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Compound C ◽  
Independent Molecules

The asymmetric unit of title compound, C19H22INO, contains two independent molecules. Classical intramolecular O—H...N hydrogen bonds stabilize the molecular structures. The crystal structure is stabilized by weak intermolecular C—H...π and π–π [centroid–centroid = 3.8622 (18) Å] interactions. In both molecules, the aromatic rings are nearly perpendicular to each other [dihedral angles = 84.26 (17) and 86.69 (15)°].

scholarly journals Crystal structure of (E)-N-cyclohexyl-2-(2-hydroxy-3-methylbenzylidene)hydrazine-1-carbothioamide

2019 ◽  
Vol 75 (7) ◽  
pp. 1065-1068
Author(s):  
Md. Azharul Arafath ◽  
Huey Chong Kwong ◽  
Farook Adam
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Chair Conformation ◽  
Cyclohexane Ring ◽  
Asymmetric Unit ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules ◽  
Ring Motif

The asymmetric unit of the title compound, C15H21N3OS, comprises of two crystallographically independent molecules (A and B). Each molecule consists of a cyclohexane ring and a 2-hydroxy-3-methylbenzylidene ring bridged by a hydrazinecarbothioamine unit. Both molecules exhibit an E configuration with respect to the azomethine C=N bond. There is an intramolecular O—H...N hydrogen bond in each molecule forming an S(6) ring motif. The cyclohexane ring in each molecule has a chair conformation. The benzene ring is inclined to the mean plane of the cyclohexane ring by 47.75 (9)° in molecule A and 66.99 (9)° in molecule B. The mean plane of the cyclohexane ring is inclined to the mean plane of the thiourea moiety [N—C(=S)—N] by 55.69 (9) and 58.50 (8)° in molecules A and B, respectively. In the crystal, the A and B molecules are linked by N—H...S hydrogen bonds, forming `dimers'. The A molecules are further linked by a C—H...π interaction, hence linking the A–B units to form ribbons propagating along the b-axis direction. The conformation of a number of related cyclohexanehydrazinecarbothioamides are compared to that of the title compound.

scholarly journals N′-[(E)-4-Bromobenzylidene]-2-(4-isobutylphenyl)propanohydrazide

2009 ◽  
Vol 65 (6) ◽  
pp. o1184-o1185 ◽  
Author(s):  
Hoong-Kun Fun ◽  
Ching Kheng Quah ◽  
K. V. Sujith ◽  
B. Kalluraya
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Asymmetric Unit ◽  
Higher Symmetry ◽  
Space Group ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules ◽  
Symmetry Space ◽  
Symmetry Space Group

The asymmetric unit of the title compound, C20H23BrN2O, contains two independent molecules (AandB), in which the orientations of the 4-isobutylphenyl units are different. The dihedral angle between the two benzene rings is 88.45 (8)° in moleculeAand 89.87 (8)° in moleculeB. MoleculesAandBare linked by a C—H...N hydrogen bond. In the crystal, molecules are linked into chains running along theaaxis by intermolcular N—H...O and C—H...O hydrogen bonds. The crystal structure is further stabilized by C—H...π interactions. The presence of pseudosymmetry in the structure suggests the higher symmetry space groupPbca. However, attempts to refine the structure in this space group resulted in a disorder model with highR(0.097) andwR(0.257) values. The crystal studied was an inversion twin with a 0.595 (4):0.405 (4) domain ratio.

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