scholarly journals 2-(5-Methyl-1-phenyl-1H-1,2,3-triazol-4-yl)-5-phenyl-1,3,4-oxadiazole

IUCrData ◽  
2018 ◽  
Vol 3 (7) ◽  
Author(s):  
Gamal A. El-Hiti ◽  
Bakr F. Abdel-Wahab ◽  
Mohamed S. Mostafa ◽  
Rizk E. Khidre ◽  
Amany S. Hegazy ◽  
...  
Keyword(s):  
Title Compound ◽  
The Other ◽  
Asymmetric Unit ◽  
Axis Direction ◽  
Compound C ◽  
Π Stacking ◽  
Phenyl Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C17H13N5O, comprises four independent molecules (A–D). The respective interplanar angles between the phenyl/oxadiazole/methyltriazole/phenyl rings for the four independent molecules are A 8.8 (2), 13.0 (2), 22.5 (2)°; B 6.3 (2), 8.9 (2), 29.0 (1)°; C 4.0 (2), 10.0 (2), 24.5 (2)°; D 3.5 (2), 10.1 (2), 27.2 (2)°. In the crystal, molecules form two separate stacks parallel to the b-axis direction: one consists of A and D molecules, and the other of B and C molecules. Aromatic π–π stacking is observed within each stack, with the shortest centroid–centroid separation being 3.552 (2) Å.

scholarly journals 2,2′-Bis{8-[(benzylamino)methylidene]-1,6-dihydroxy-5-isopropyl-3-methylnaphthalen-7(8H)-one}

2013 ◽  
Vol 69 (11) ◽  
pp. o1626-o1627
Author(s):  
Shukhrat M. Hakberdiev ◽  
Samat A. Talipov ◽  
Davranbek N. Dalimov ◽  
Bakhtiyar T. Ibragimov
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
The Other ◽  
Supramolecular Architecture ◽  
Asymmetric Unit ◽  
Ring Systems ◽  
Compound C ◽  
Phenyl Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C44H44N2O6, contains two independent molecules with similar conformations. The dihydronaphthalene ring systems are approximately planar [maximum deviations = 0.036 (2), 0.128 (2), 0.0.24 (2) and 0.075 (2) Å]. The dihedral angle between two dihydronaphthalene ring systems is 83.37 (4)° in one molecule and 88.99 (4)° in the other. The carbonyl O atom is linked with the adjacent hydroxy and imino groupsviaintramolecular O—H...O and N—H...O hydrogen bonds. In the crystal, molecules are linked through O—H...O hydrogen bonds into layers parallel to (001), and adjacent layers are further stacked by π–π interactions between dihydronaphthalene and phenyl rings into a three-dimensional supramolecular architecture. In the crystal, one of the isopropyl groups is disordered over two positions with an occupancy ratio of 0.684 (8):0.316 (8).

scholarly journals 4-(Prop-2-yn-1-ylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine

IUCrData ◽  
2017 ◽  
Vol 2 (10) ◽  
Author(s):  
Mohamed El Hafi ◽  
Mohammed Boulhaoua ◽  
Youssef Ramli ◽  
Mohammed Benchidmi ◽  
El Mokhtar Essassi ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Side Chain ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Axis Direction ◽  
Compound C ◽  
Π Stacking ◽  
Two Component ◽  
Independent Molecules

The asymmetric unit of the title compound, C8H6N4S, consists of two independent molecules differing in the orientation of the side chain. In the crystal, molecules form dimers through N—H...N hydrogen bonds. The dimers stack along thea-axis direction with weak π–π stacking interactions [centroid–centroid distances of 3.898 (2) and 3.908 (2) Å]. The crystal studied was refined as a two-component twin.

scholarly journals 1-Benzyl-3-methylquinoxalin-2(1H)-one

IUCrData ◽  
2018 ◽  
Vol 3 (3) ◽  
Author(s):  
Youssef Ramli ◽  
Youness El Bakri ◽  
L'houssaine El Ghayati ◽  
El Mokhtar Essassi ◽  
Joel T. Mague
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Stacking Interactions ◽  
Independent Molecule ◽  
Asymmetric Unit ◽  
Axis Direction ◽  
The Third ◽  
Compound C ◽  
Π Stacking ◽  
Independent Molecules

The asymmetric unit of the title compound, C16H14N2O, contains three independent molecules differing primarily in the orientations of the benzyl groups. Each independent molecule forms inversion related dimersviaoffset π-stacking interactions. For two of these dimers, stacks are formed approximately along thea-axis direction by a combinations of C—H...N and C—H...π(ring) contacts, in addition to the offset π-stacking interactions. The third set of dimers are also stacked in the same direction but only by pairwise C—H...N hydrogen bonds.

scholarly journals Crystal structure of bis(N-methyl-N-phenylamino)trisulfane

2015 ◽  
Vol 71 (7) ◽  
pp. 836-839 ◽  
Author(s):  
George Barany ◽  
Matthew J. Henley ◽  
Lauren A. Polski ◽  
Alayne L. Schroll ◽  
Victor G. Young
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
The Other ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Bond Lengths ◽  
The Core ◽  
Compound C ◽  
Phenyl Rings ◽  
Independent Molecules

The title compound, C14H16N2S3, crystallized with two independent molecules [(1a) and (1b)] in the asymmetric unit. Both molecules display a pseudo-transconformation. The two consecutive S—S bond lengths of the trisulfane unit of molecule (1a) are 2.06 (3) and 2.08 (3) Å, and 2.08 (3) and 2.07 (2) Å for molecule (1b). Torsion angles about each of the two S—S bonds are 86.6 (2) and 87.0 (2)° for (1a), and −84.6 (2) and −85.9 (2)° for (1b). The core atoms,viz.the N—S—S—S—N moiety, of the two molecules superimpose well if one is inverted on the other, but the phenyl groups do not. Thus, the two units are essentially conformational enantiomers. In molecule (1a), the two phenyl rings are inclined to one another by 86.7 (3)°, and in molecule (1b), by 81.1 (3)°. In the crystal, molecules are linkedviaC—H...π interactions, forming sheets lying parallel to (010).

scholarly journals 5-Fluoro-1-(prop-2-en-1-yl)-2,3-dihydro-1H-indole-2,3-dione

IUCrData ◽  
2017 ◽  
Vol 2 (1) ◽  
Author(s):  
Fatim-Zahrae Qachchachi ◽  
Joel T. Mague ◽  
Youssef Kandri Rodi ◽  
Amal Haoudi ◽  
Younes Ouzidan ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Axis Direction ◽  
Compound C ◽  
Π Stacking ◽  
Independent Molecules

The asymmetric unit of the title compound, C11H8FNO2, consists of two independent molecules having different conformations and associated through pairwise C—H...F hydrogen bonds. These units form `stairstep' stacks along theb-axis directionviaπ–π stacking interactions between dihydroindole moieties, with interplanar spacings of 3.578 (3) and 3.627 (3) Å. The stacks are tied together by weak C—H...O hydrogen bonds.

scholarly journals Methyl 5-methyl-1-(1H-pyrazol-3-yl)-1H-1,2,3-triazole-4-carboxylate

2014 ◽  
Vol 70 (7) ◽  
pp. o755-o755 ◽  
Author(s):  
Xiao-Guang Bai ◽  
Chao Feng
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Axis Direction ◽  
Compound C ◽  
Π Stacking ◽  
Independent Molecules

The asymmetric unit of the title compound, C8H9N5O2, contains two independent molecules (AandB) in which the dihedral angles between the triazole and pyrazole rings are 4.80 (14) and 8.45 (16)°. In the crystal, molecules are linked by N—H...N hydrogen bonds into supramolecular independentAandBchains propagating along theb-axis direction. The crystal structure also features π–π stacking between the aromatic rings of adjacent chains, the centroid–centroid separations being 3.8001 (15), 3.8078 (17), 3.8190 (14) and 3.8421 (15) Å.

3-n-Butyl-2-methoxy-1-benzothieno[3,2-d]pyrimidin-4(3H)-one

2006 ◽  
Vol 62 (4) ◽  
pp. o1319-o1320 ◽  
Author(s):  
Min-Hui Cao ◽  
Sheng-Zhen Xu ◽  
Yang-Gen Hu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Title Compound ◽  
Thiophene Ring ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Π Stacking ◽  
Independent Molecules

The title compound, C15H16N2O2S, contains a five-membered thiophene ring fused to a benzene ring and a substituted pyrimidinone ring. All three rings in each of the independent molecules of the asymmetric unit lie in approximately the same plane. The crystal structure is stabilized by intermolecular C—H...O hydrogen bonding and π–π stacking interactions.

scholarly journals 2-(1,3-Benzodioxol-5-yl)-1H-benzimidazole

2014 ◽  
Vol 70 (2) ◽  
pp. o157-o157
Author(s):  
Nadir Ghichi ◽  
Mohamed Amine Benaouida ◽  
Ali Benosmane ◽  
Ali Benboudiaf ◽  
Hocine Merazig
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Ring System ◽  
The Other ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules

The asymmetric unit of the title compound, C14H10N2O2, contains two independent molecules. In each molecule, the benzodioxole ring system displays an envelope conformation, with the methylene C atom located at the flap deviating by 0.081 (2) and 0.230 (2) Å from the mean plane formed by the other atoms. The dihedral angles between the benzoimidazole ring system (all atoms) and the benzodioxole benzene ring are 15.35 (6) and 10.99 (7)°. In the crystal, molecules are linked by N—H...N hydrogen bonds into chains running along the [101].

[(Z)-2-(3-Methyl-1,2,4-oxadiazol-5-yl)-2-(1-naphthyl)ethenylamino]formaldehyde oxime 1,4-dioxane hemisolvate

2007 ◽  
Vol 63 (11) ◽  
pp. o4261-o4262
Author(s):  
Kensuke Okuda ◽  
Hiromi Watanabe ◽  
Takashi Hirota ◽  
Kazuma Gotoh ◽  
Hiroyuki Ishida
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Solvent Molecule ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance ◽  
Independent Molecules

In the asymmetric unit of the title compound, C16H14N4O2·0.5C4H8O2, there are two crystallographically independent oxime molecules and one solvent molecule. Each oxime molecule has intramolecular N—H...O and N—H...N hydrogen bonds, which make the non-H atoms approximately coplanar except for the naphthyl groups. The two independent molecules are connected to each other by O—H...N hydrogen bonds, forming a dimer. Dimers are linked into a layer through C—H...O, C—H...N and C—H...π interactions. There is π-stacking of approximately parallel oxadiazole rings, with a centroid–centroid distance of 3.6234 (9) Å and a dihedral angle of 8.90 (6)°. Dioxane C and H atoms are disordered over two sites each, with occupancy factors of ca 0.78:0.22.

scholarly journals (1R,4R,6S,7R)-5,5-Dibromo-1,4,8,8-tetramethyltricyclo[5.4.1.04,6]dodecan-12-one

2014 ◽  
Vol 70 (5) ◽  
pp. o526-o526 ◽  
Author(s):  
Mohamed Zaki ◽  
Ahmed Benharref ◽  
Jean-Claude Daran ◽  
Moha Berraho
Keyword(s):  
Title Compound ◽  
Chair Conformation ◽  
Membered Ring ◽  
The Other ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Cedrus Atlantica ◽  
Compound C ◽  
Independent Molecules

The title compound, C16H24Br2O, was synthesized from the reaction of β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from Atlas cedar (Cedrus atlantica). The asymmetric unit contains two independent molecules with similar conformations. Each molecule is built up from two fused seven-membered rings and an additional three-membered ring. In both molecules, one of the seven-membered rings has a chair conformation, whereas the other displays a screw-boat conformation.

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