scholarly journals Crystal structure, Hirshfeld and electronic transition analysis of 2-[(1H-benzimidazol-1-yl)methyl]benzoic acid

2021 ◽  
Vol 77 (7) ◽  
pp. 755-758
Author(s):  
Arif Ali ◽  
Mohd Muslim ◽  
Saima Kamaal ◽  
Adeeba Ahmed ◽  
Musheer Ahmad ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Benzoic Acid ◽  
Title Compound ◽  
Electronic Transition ◽  
Ring System ◽  
Hirshfeld Surface ◽  
Benzimidazole Ring ◽  
Transition Analysis ◽  
Compound C

In the title compound, C15H12N2O2, the benzimidazole ring system is inclined to the benzene ring by 78.04 (10)°. The crystal structure features O—H...N and C—H...O hydrogen bonding and C—H...π and π–π interactions, which were investigated using Hirshfeld surface analysis.

scholarly journals Crystal structure ofN1-phenyl-N4-[(quinolin-2-yl)methylidene]benzene-1,4-diamine

2014 ◽  
Vol 70 (9) ◽  
pp. o905-o906 ◽  
Author(s):  
Md. Serajul Haque Faizi ◽  
Ashraf Mashrai ◽  
Saleem Garandal ◽  
M. Shahid
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Title Compound ◽  
Phenyl Ring ◽  
Bond Angle ◽  
Ring System ◽  
Dihedral Angles ◽  
Quinoline Ring ◽  
Compound C

In the title compound, C22H17N3, the dihedral angles between the central benzene ring and the terminal phenyl ring and quinoline ring system (r.m.s. deviation = 0.027 Å) are 44.72 (7) and 9.02 (4)°, respectively, and the bond-angle sum at the amine N atom is 359.9°. In the crystal, the N—H group is not involved in hydrogen bonding and the molecules are linked by weak C—H...π interactions, generating [010] chains.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-(4-chlorophenyl)-2-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone

2017 ◽  
Vol 73 (4) ◽  
pp. 524-527
Author(s):  
Rajesh Kumar ◽  
Shafqat Hussain ◽  
Khalid M. Khan ◽  
Shahnaz Perveen ◽  
Sammer Yousuf
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dihedral Angles ◽  
Compound C ◽  
Benzene Rings

In the title compound, C16H10Cl2N2O2S, the dihedral angles formed by the chloro-substituted benzene rings with the central oxadiazole ring are 6.54 (9) and 6.94 (8)°. In the crystal, C—H...N hydrogen bonding links the molecules into undulating ribbons running parallel to thebaxis. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H...C (18%), H...H (17%), H...Cl (16.6%), H...O (10.4%), H...N (8.9%) and H...S (5.9%) interactions.

scholarly journals Crystal structure and Hirshfeld analysis of 2-[bis(1-methyl-1H-indol-3-yl)methyl]benzoic acid

2018 ◽  
Vol 74 (11) ◽  
pp. 1580-1583
Author(s):  
Suhaila Sapari ◽  
Sheryn Wong ◽  
Mohammad Fadzlee Ngatiman ◽  
Huda Misral ◽  
Siti Aishah Hasbullah
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Benzoic Acid ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Dihedral Angles ◽  
Acid Moiety ◽  
Compound C ◽  
Hirshfeld Analysis

In the title compound, C26H22N2O2, the dihedral angles between the 1-methylindole units (A and B) and the benzoic acid moiety (C) are A/B = 64.87 (7), A/C = 80.92 (8) and B/C = 75.05 (8)°. An intramolecular C—H...O interaction arising from the methyne group helps to establish the conformation. In the crystal, R 2 2(8) carboxylic acid inversion dimers linked by pairs of O—H...O hydrogen bonds are observed. A Hirshfeld surface analysis shows that the greatest contributions are from H...H, C...H/H...C and O...H/H...O contacts (percentage values = 54.6%, 29.6% and 10.1%, respectively).

2-(Cyclopentylsulfanyl)-6-(1-naphthoyl)pyrimidin-4(3H)-one

2006 ◽  
Vol 62 (4) ◽  
pp. o1485-o1487
Author(s):  
Lei Ji ◽  
Yun-Yan Kuang ◽  
Fen-Er Chen ◽  
Min-Qin Chen
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Carbonyl Group ◽  
Title Compound ◽  
Ring System ◽  
Compound C ◽  
Naphthyl Ring

In the structure of the title compound, C20H18N2O2S, the carbonyl group, the naphthyl ring system and the cyclopentyl ring are not in the plane of the pyrimidinyl ring. In the crystal structure, pairs of molecules are connected into dimers via N—H...O hydrogen bonding

2-(2-Ethoxyphenyl)-1H-benzimidazole monohydrate

2007 ◽  
Vol 63 (11) ◽  
pp. o4208-o4208
Author(s):  
Gabriel Navarrete-Vázquez ◽  
Hermenegilda Moreno-Diaz ◽  
Samuel Estrada-Soto ◽  
Hugo Tlahuext
Keyword(s):  
Hydrogen Bonding ◽  
Water Molecule ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Ring System ◽  
Benzimidazole Ring ◽  
Compound C ◽  
Benzene Rings ◽  
Hydrogen Bonding Network

In the title compound, C15H14N2O·H2O, the dihedral angle between the benzimidazole ring system and the benzene ring is 6.74 (18)°. The water molecule takes part in the hydrogen-bonding network (N...H—O—H...N), connecting neighboring benzimidazole molecules. The packing is further stabilized by a π–π interaction between two adjacent benzimidazole ring systems, with a distance between the centroids of the benzene rings of 3.8315 (12) Å.

scholarly journals Crystal structure of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(thiazol-4-yl)-1H-benzimidazole

2015 ◽  
Vol 71 (12) ◽  
pp. o951-o952 ◽  
Author(s):  
Hicham Gueddar ◽  
Rachid Bouhfid ◽  
El Mokhtar Essassi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Title Compound ◽  
Ring System ◽  
Dihedral Angles ◽  
Benzimidazole Ring ◽  
Compound C ◽  
Fused Ring ◽  
The Mean ◽  
Fused Ring System

The benzimidazole ring in the title compound, C16H17N3O2S, is almost planar, with the greatest deviation from the mean plane being 0.032 (1) Å. The fused-ring system makes dihedral angles of 19.91 (7) and 24.51 (8)° with the best plane through each of the thiazol-4-yl and 1,3-dioxolan-4-yl rings, respectively; the latter exhibits an envelope conformation with the methylene C atom being the flap. Finally, the thiazol-4-yl ring makes a dihedral angle of 33.85 (9)° with the 1,3-dioxolan-4-yl ring. In the crystal, molecules are connected by a pair of C—H...π(imidazole) interactions to form centrosymmetric aggregates.

scholarly journals Crystal structure and Hirshfeld surface analysis and energy frameworks of 1-(2,4-dimethylphenyl)-4-(4-methoxyphenyl)naphthalene

2018 ◽  
Vol 74 (7) ◽  
pp. 939-943 ◽  
Author(s):  
U. Mohamooda Sumaya ◽  
J. KarunaKaran ◽  
K. Biruntha ◽  
A. K. MohanaKrishnan ◽  
G. Usha
Keyword(s):  
Crystal Structure ◽  
Intermolecular Interaction ◽  
Title Compound ◽  
Ring System ◽  
Hirshfeld Surface ◽  
Two Dimensional ◽  
Interaction Energies ◽  
Naphthalene Ring ◽  
Compound C ◽  
The Mean

In the title compound, C25H22O, the two rings of the naphthalene system are inclined to each other by 3.06 (15)°. The mean plane of the naphthalene ring system makes a dihedral angle of 65.24 (12)° with the dimethylphenyl ring and 55.82 (12)° with the methoxyphenyl ring. The dimethylphenyl ring is inclined to the methoxyphenyl ring by 59.28 (14)°. In the crystal, adjacent molecules are linked via C—H...π interactions, forming chains along [100]. Using Hirshfeld surface and two-dimensional fingerprint plots, the presence of short intermolecular interactions in the crystal structure were analysed. The intermolecular interaction energies were also calculated and their distribution over the crystal structure was visualized graphically using energy frameworks.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4-allyl-6-bromo-2-(4-chlorophenyl)-4H-imidazo[4,5-b]pyridine

2019 ◽  
Vol 75 (1) ◽  
pp. 43-48
Author(s):  
Selma Bourichi ◽  
Youssef Kandri Rodi ◽  
Tuncer Hökelek ◽  
Amal Haoudi ◽  
Catherine Renard ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Pyridine Ring ◽  
Ring System ◽  
Hirshfeld Surface ◽  
Stacking Interactions ◽  
Compound C ◽  
Ring Motif

The title compound, C15H11BrClN3, is built up from a planar imidazo[4,5-b]pyridine unit linked to phenyl and allyl substituents. The allyl substituent is rotated significantly out of the imidazo[4,5-b]pyridine plane, while the benzene ring is inclined by 3.84 (6)° to the ring system. In the crystal, molecules are linked via a pair of weak intermolecular C—H...N hydrogen bonds, forming an inversion dimer with an R 2 2(20) ring motif. The dimers are further connected by π–π stacking interactions between the imidazo[4,5-b]pyridine ring systems [centroid–centroid distances = 3.7161 (13) and 3.8478 (13) Å]. The important contributions to the Hirshfeld surface are H...H (35.9%), H...Cl/Cl...H (15.0%), H...C/C...H (12.4%), H...Br/Br...H (10.8%), H...N/N...H (7.5%), C...Br/Br...C (5.9%), C...C (5.5%) and C...N/N...C (4.0%) contacts.

scholarly journals 7-Benzyl-3-(4-fluorophenyl)-2-propylamino-5,6,7,8-tetrahydropyrido[4′,3′:4,5]thieno[2,3-d]pyrimidin-4(3H)-one

2012 ◽  
Vol 68 (4) ◽  
pp. o1097-o1097 ◽  
Author(s):  
Hai-Jun Hu ◽  
Hong Chen
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Title Compound ◽  
Ring System ◽  
Dihedral Angles ◽  
Maximum Deviation ◽  
Compound C ◽  
Fused Ring ◽  
Fused Ring System

In the title compound, C25H25FN4OS, the thienopyrimidine fused-ring system is close to planar (r.m.s. deviation = 0.0089 Å), with a maximum deviation of 0.0261 (17) Å for the N atom adjacent to the benzene ring. This thienopyrimidine fused-ring system forms dihedral angles of 64.73 (3) and 81.56 (5)° with the adjacent benzyl and fluorophenyl rings, respectively. Intermolecular N—H...F and C—H...F hydrogen bonding, as well as C—F...π interactions [F...centroid = 3.449 (3) Å; C—F...centroid = 91.87 (15)°], help to stabilize the crystal structure.

scholarly journals (Z)-2-(2-Oxoindolin-3-ylidene)-N-phenylhydrazinecarbothioamide

2012 ◽  
Vol 68 (4) ◽  
pp. o962-o963 ◽  
Author(s):  
Amna Qasem Ali ◽  
Naser Eltaher Eltayeb ◽  
Siang Guan Teoh ◽  
Abdussalam Salhin ◽  
Hoong-Kun Fun
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Ring System ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Graph Set

In the title compound, C15H12N4OS, the dihedral angle between the nine-membered indolin-2-one ring system and the phenyl ring is 2.72 (7)°. Intramolecular cyclic N—H...O and C—H...S hydrogen-bonding interactions [graph setS(6)] are present, as are weak N—H...N interactions [graph setS(5)]. In the crystal, molecules form centrosymmetric cyclic dimers through pairs of N—H...O hydrogen bonds [graph setR22(8)] and these are extended by C—H...S interactions. The crystal structure also features weak C—H...π interactions.

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