scholarly journals 1-{(E)-[(2E)-3-(4-Methoxyphenyl)-1-phenylprop-2-en-1-ylidene]amino}-3-phenylurea: crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (11) ◽  
pp. 1607-1611 ◽  
Author(s):  
Ming Yueh Tan ◽  
Karen A. Crouse ◽  
Thahira B. S. A. Ravoof ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Compound C ◽  
Dimensional Network ◽  
Dimeric Aggregates

The title compound, C23H21N3O2, is constructed about an almost planar disubstituted aminourea residue (r.m.s. deviation = 0.0201 Å), which features an intramolecular amine-N—H...N(imine) hydrogen bond. In the `all-trans' chain connecting this to the terminal methoxybenzene residue, the conformation about each of the imine and ethylene double bonds isE. In the crystal, amide-N—H...O(carbonyl) hydrogen bonds connect centrosymmetrically related molecules into dimeric aggregates, which also incorporate ethylene-C—H...O(amide) interactions. The dimers are linked by amine–phenyl-C—H...π(imine–phenyl) and methoxybenzene-C—H...π(amine–phenyl) interactions to generate a three-dimensional network. The importance of C—H...π interactions in the molecular packing is reflected in the relatively high contributions made by C...H/H...C contacts to the Hirshfeld surface,i.e. 31.6%.

scholarly journals Crystal structure of 4-{[(1H-1,2,4-triazol-1-yl)methyl]sulfanyl}phenol

2014 ◽  
Vol 70 (10) ◽  
pp. o1106-o1106
Author(s):  
Yong-Le Zhang ◽  
Chuang Zhang ◽  
Wei Guo ◽  
Jing Wang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Three Dimensional ◽  
Triazole Ring ◽  
Hydrogen Bond Interactions ◽  
Compound C ◽  
Dimensional Network

In the title compound, C9H9N3OS, the plane of the benzene ring forms a dihedral angle of 33.40 (5)° with that of the triazole group. In the crystal, molecules are linked by O—H...N hydrogen bonds involving the phenol –OH group and one of the unsubstituted N atoms of the triazole ring, resulting in chains along [010]. These chains are further extended into a layer parallel to (001) by weak C—H...N hydrogen-bond interactions. Aromatic π–π stacking [centroid–centroid separation = 3.556 (1) Å] between the triazole rings links the layers into a three-dimensional network.

scholarly journals Crystal structure and Hirshfeld surface analysis of 3,3′,3′′-[(1,3,5-triazine-2,4,6-triyl)tris(oxy)]tris(5,5-dimethylcyclohex-2-en-1-one)

2018 ◽  
Vol 74 (7) ◽  
pp. 1035-1038 ◽  
Author(s):  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Flavien A. A. Toze ◽  
Gunay Z. Mammadova ◽  
Humay M. Panahova
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Dihedral Angles ◽  
Methyl Groups ◽  
Triazine Ring ◽  
Compound C ◽  
Dimensional Network

The three cyclohexenone rings of the title compound, C27H33N3O6, adopt slightly distorted envelope conformations, with the C atom bearing two methyl groups as the flap atom in each case. These cyclohexenone mean planes form dihedral angles of 87.41 (11), 70.73 (11) and 70.47 (11)° with the 1,3,5-triazine ring, while the dihedral angle between the cyclohexenone mean planes are 57.52 (12), 23.75 (12) and 53.21 (12)°. In the crystal, molecules are linked via C—H...O hydrogen bonds, forming a three-dimensional network.

scholarly journals Crystal structure of 6-chloro-5-isopropylpyrimidine-2,4(1H,3H)-dione

2014 ◽  
Vol 70 (11) ◽  
pp. o1144-o1145
Author(s):  
Nadia G. Haress ◽  
Hazem A. Ghabbour ◽  
Ali A. El-Emam ◽  
C. S. Chidan Kumar ◽  
Hoong-Kun Fun
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Pyrimidine Ring ◽  
Isopropyl Group ◽  
Torsion Angles ◽  
Compound C ◽  
Dimensional Network

In the molecule of the title compound, C7H9ClN2O2, the conformation is determined by intramolecular C—H...O and C—H...Cl hydrogen bonds, which generateS(6) andS(5) ring motifs. The isopropyl group is almost perpendicular to the pyrimidine ring with torsion angles of −70.8 (3) and 56.0 (3)°. In the crystal, two inversion-related molecules are linkedviaa pair of N—H...O hydrogen bonds intoR22(8) dimers; these dimers are connected into chains extending along thebcplaneviaan additional N—H...O hydrogen bond and weaker C—H...O hydrogen bonds. The crystal structure is further stabilized by a weak π–π interaction [3.6465 (10) Å] between adjacent pyrimidine-dione rings arranged in a head-to-tail fashion, producing a three-dimensional network.

scholarly journals Crystal structure of (E)-4-{1-[2-(carbamothioyl)hydrazin-1-ylidene]ethyl}phenyl 4-methylbenzoate

2015 ◽  
Vol 71 (1) ◽  
pp. o43-o44 ◽  
Author(s):  
Karthik Ananth Mani ◽  
Vijayan Viswanathan ◽  
S. Narasimhan ◽  
Devadasan Velmurugan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Independent Molecules

The asymmetric unit of the title compound, C17H17N3O2S, consists of two independent molecules,AandB, with different conformations: in moleculeA, the dihedral angles between the central benzene ring and the pendant tolyl and carbamothioylhydrazono groups are 71.12 (9) and 5.95 (8)°, respectively. The corresponding angles in moleculeBare 50.56 (12) and 26.43 (11)°, respectively. Both molecules feature an intramolecular N—H...N hydrogen bond, which closes anS(5) ring. In the crystal, molecules are linked by N—H...O, N—H...S and C—H...O hydrogen bonds, generating a three-dimensional network.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4,5-dibromo-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydro-1H-4,6-epoxy-1H-cyclopenta[c]pyridin-1-one

2021 ◽  
Vol 77 (5) ◽  
pp. 532-536
Author(s):  
Dmitriy F. Mertsalov ◽  
Nataliya S. Surina ◽  
Elena A. Sorokina ◽  
Sevim Türktekin Çelikesir ◽  
Mehmet Akkurt ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Membered Ring ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Double Layers ◽  
Compound C ◽  
Dimensional Network

The molecule of the title compound, C15H15Br2NO3, comprises a fused tricyclic system consisting of two five-membered rings (cyclopentane and tetrahydrofuran) and one six-membered ring (tetrahydropyridinone). Both five-membered rings of the tricyclic system have envelope conformations, and the conformation of the six-membered cycle is intermediate between chair and half-chair. In the crystal, the molecules are linked by C—H...O hydrogen bonds and C—H...π, C—Br...π and C...O interactions into double layers. The layers are connected into a three-dimensional network by van der Waals interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4-aminopyridinium thiocyanate–4-aminopyridine (1/1)

2020 ◽  
Vol 76 (9) ◽  
pp. 1535-1538
Author(s):  
M. Renugadevi ◽  
A. Sinthiya ◽  
Kumaradhas Poomani ◽  
Suganya Suresh
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C

In the crystals of the title compound, C5H7N2 +·CNS−·C5H6N2, the components are linked by three N—H...N and two N—H...S hydrogen bonds, resulting in two interpenetrating three-dimensional networks. Hirshfeld surface analysis shows that the most important contributions to the crystal packing are from H...H (36.6%), C...H/H...C (20.4%), S...H/H...S (19.7%) and N...H/H...N (13.4%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-3-(2-chloro-6-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one

2016 ◽  
Vol 72 (5) ◽  
pp. 716-719 ◽  
Author(s):  
Nur Hafiq Hanif Hassan ◽  
Amzar Ahlami Abdullah ◽  
Suhana Arshad ◽  
Nuridayanti Che Khalib ◽  
Ibrahim Abdul Razak
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Dimensional Network ◽  
Benzene Rings

In the title chalcone derivative, C16H11ClF2O2, the enone group adopts anEconformation. The dihedral angle between the benzene rings is 0.47 (9)° and an intramolecular C—H...F hydrogen bond closes anS(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.

scholarly journals (E)-1-(Anthracen-9-yl)-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one: crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (5) ◽  
pp. 648-651 ◽  
Author(s):  
Amzar Ahlami Abdullah ◽  
Nur Hafiq Hanif Hassan ◽  
Suhana Arshad ◽  
Nuridayanti Che Khalib ◽  
Ibrahim Abdul Razak
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Centrosymmetric Dimers ◽  
Ring Motif

In the title compound, C23H14ClFO, the enone moiety adopts anEconformation. The dihedral angle between the benzene and anthracene ring is 63.42 (8)° and an intramolecular C—H...F hydrogen bond generates anS(6) ring motif. In the crystal, molecules are arranged into centrosymmetric dimersviapairs of C—H...F hydrogen bonds. The crystal structure also features C—H...π and π–π interactions. Hirshfeld surface analysis was used to confirm the existence of intermolecular interactions.

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

2013 ◽  
Vol 69 (2) ◽  
pp. o217-o217 ◽  
Author(s):  
Augusto Rivera ◽  
Diego Quiroga ◽  
Jaime Ríos-Motta ◽  
Monika Kučeraková ◽  
Michal Dušek
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Bond Forming ◽  
Compound C ◽  
Dimensional Network ◽  
Rabbit Ear ◽  
Hydroxy Groups

In the crystal structure of the title compound, C21H24F2N2O2, there are two intramolecular O—H...N hydrogen bonds involving the N atoms of the imidazolidine ring and the hydroxy groups. The crystal studied was amesocompound obtained by the reaction of the aminal (2S,7R,11S,16R)-1,8,10,17-tetraazapentacyclo[8.8.1.18,17.02,7.011,16]cosane with 4-fluorophenol. The imidazolidine ring has a twisted conformation with a CH—CH—N—CH2torsion angle of 44.99 (14)° and, surprisingly, the lone pairs of the N atoms are disposed in asynisomerism, making the title compound an exception to the typical `rabbit-ear effect' in 1,2-diamines. In the crystal, molecules are linkedviaC—H...F hydrogen bonds, forming chains along thec-axis direction. These chains are linkedviaanother C—H...F hydrogen bond, forming a three-dimensional network.

scholarly journals Crystal structure and Hirshfeld surface analysis of (Z)-4-(4-hydroxybenzylidene)-3-methylisoxazol-5(4H)-one

2018 ◽  
Vol 74 (7) ◽  
pp. 926-930
Author(s):  
Wissem Zemamouche ◽  
Rima Laroun ◽  
Noudjoud Hamdouni ◽  
Ouarda Brihi ◽  
Ali Boudjada ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Π Interactions ◽  
Compound C ◽  
Hirshfeld Surfaces

The title compound, C11H9NO3, contains an isoxazole and a hydroxybenzylidene ring, which are inclined to each another by 3.18 (8)°. There is an intramolecular C—H...O contact forming an S(7) ring. In the crystal, molecules stack head-to-tail in columns along the b-axis direction, linked by offset π–π interactions [intercentroid distances of 3.676 (1) and 3.723 (1) Å]. The columns are linked by O—H...O and O—H...N hydrogen bonds, forming layers parallel to the ab plane. The layers are linked by C—H...O hydrogen bonds, forming a supramolecular three-dimensional framework. An analysis of the Hirshfeld surfaces points to the importance of the O—H...O and O—H...N hydrogen bonding in the packing mechanism of the crystal structure.

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