scholarly journals 1,4-Dibenzyl-6-chloroquinoxaline-2,3(1H,4H)-dione

IUCrData ◽  
2017 ◽  
Vol 2 (6) ◽  
Author(s):  
Ali El Janati ◽  
Youssef Kandri Rodi ◽  
Jerry P. Jasinski ◽  
Manpreet Kaur ◽  
Younes Ouzidan ◽  
...  
Keyword(s):  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Phenyl Rings ◽  
The Mean ◽  
Quinoxaline Ring

The title compound, C22H17ClN2O2, crystallizes with two independent molecules (AandB) in the asymmetric unit. The 6-chloroquinoxaline-2,3(1H,4H)-dione ring system is essentially planar. The dihedral angles between the mean planes of the 6-chloroquinoxaline-2,3(1H,4H)-dione ring and the phenyl rings of the benzyl substituents in the two molecules are 68.34 and 73.8 (7)° forA, and 73.8 (5) and 80.7 (1)° forB, so that these rings point away from the quinoxaline ring system. In the crystal, weak C—H...O hydrogen bonds and π–π stacking interactions link the molecules into a three-dimensional network.

scholarly journals (E)-2-Phenyl-N-(thiophen-2-ylmethylidene)imidazo[1,2-a]pyridin-3-amine

IUCrData ◽  
2016 ◽  
Vol 1 (5) ◽  
Author(s):  
Abdelmalik Elaatiaoui ◽  
Fouad Elkalai ◽  
Noureddine Benchat ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Fused Ring ◽  
Phenyl Rings ◽  
The Mean ◽  
Fused Ring System

The asymmetric unit of the title compound, C18H13N3S, is build up from two independent molecules slightly inclined to each other. In each molecule, the imidazo[1,2-a]pyridine ring system is almost planar, with the largest deviation from the mean plane being 0.022 (1) Å in the first molecule and 0.018 (1) Å in the second molecule. The fused-ring system belonging to the first molecule makes dihedral angles of 24.06 (7) and 40.52 (8)° with the thiophenyl and phenyl rings, respectively. The corresponding values observed in the second molecule are nearly the same, namely 25.20 (7) and 38.99 (7)°, respectively. The dihedral angle between the thiophenyl and phenyl rings is 63.47 (9)° in the first molecule and 47.49 (9)° in the second. The cohesion of the crystal structure is ensured by two C—H...N hydrogen bonds between molecules and by three C—H...π interactions, forming a three-dimensional network.

scholarly journals Crystal structure of phenylN-(3,5-dimethylphenyl)carbamate

2017 ◽  
Vol 73 (6) ◽  
pp. 849-852
Author(s):  
Y. AaminaNaaz ◽  
Subramaniyan Sathiyaraj ◽  
Sundararaj Kalaimani ◽  
A. Sultan Nasar ◽  
A. SubbiahPandi
Keyword(s):  
Three Dimensional ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
Phenyl Rings ◽  
Carbamate Group ◽  
Independent Molecules

The asymmetric unit of the title compound, C15H15NO2, contains two independent molecules (AandB). The dimethylphenyl ring, the phenyl ring and the central carbamate N—C(=O)—O group are not coplanar. In moleculeA, the dimethylphenyl and phenyl rings are inclined to the carbamate group mean plane by 27.71 (13) and 71.70 (4)°, respectively, and to one another by 84.53 (13)°. The corresponding dihedral angles in moleculeBare 34.33 (11), 66.32 (13) and 85.48 (12)°, respectively. In the crystal, theAandBmolecules are arranged alternately linked throughN—H...O(carbonyl) hydrogen bonds, forming –A–B–A–B– chains, which extend along [100]. Within the chains and linking neighbouring chains there are C—H...π interactions present, forming columns along thea-axis direction. The columns are linked by offset π–π stacking interactions, forming a three-dimensional network [shortest centroid–centroid distance = 3.606 (1) Å].

scholarly journals Crystal structure of (S)-5,7-diphenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine

2015 ◽  
Vol 71 (4) ◽  
pp. o220-o221
Author(s):  
Ivy K. Price ◽  
Celine Rougeot ◽  
Jason E. Hein
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Pyrimidine Ring ◽  
Ring System ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network

The title compound, C16H13N5, was synthesized by coupling aminotetrazole with chalcone in the presence of an amine organocatalyst derived from chincona alkaloid. There are two molecules,AandB, in the asymmetric unit. In moleculeA, the dihedral angles between the partly hydrogenated pyrimidine ring system (r.m.s. deviation = 0.056 Å) and thesp2- andsp3-bonded phenyl groups are 33.32 (11) and 86.53 (11)°, respectively. The equivalent data for moleculeBare 0.049 Å, and 27.05 (10) and 85.27 (11)°, respectively. In the crystal,A+Bdimers linked by pairs of N—H...N hydrogen bonds generateR22(8) loops. The dimers are linked by aromatic π–π stacking interactions [shortest centroid–centroid separation = 3.5367 (15) Å], which results in a three-dimensional network.

scholarly journals 3-Chloro-6-nitro-1-[(1-octyl-1H-1,2,3-triazol-4-yl)methyl]-1H-indazole

IUCrData ◽  
2017 ◽  
Vol 2 (2) ◽  
Author(s):  
Mohamed Mokhtar Mohamed Abdelahi ◽  
Mohammed Boulhaoua ◽  
Abdelhanine Essaghouani ◽  
Mohammed Benchidmi ◽  
El Mokhtar Essassi ◽  
...  
Keyword(s):  
Three Dimensional ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Terminal Part ◽  
Positional Disorder ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean ◽  
Independent Molecules

The asymmetric unit of the title compound, C18H23ClN6O2, consists of two independent molecules differing primarily in the dihedral angles between the mean planes of the indazole and triazole moieties [78.50 (8) in one and 72.39 (7)° in the other]. One of the molecules shows positional disorder of the terminal part of its octyl chain. In the crystal, C—H...X(X= Cl, N, O) hydrogen bonds and C—H...π and π-stacking interactions are observed: together these generate a three-dimensional network.

scholarly journals 5-Bromo-1-octylindoline-2,3-dione

IUCrData ◽  
2016 ◽  
Vol 1 (3) ◽  
Author(s):  
Yassine Kharbach ◽  
Youssef Kandri Rodi ◽  
Frédéric Capet ◽  
El Mokhtar Essassi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean

The title compound, C16H20BrNO2, crystallizes with two molecules in the asymmetric unit. The indoline ring system and the two ketone O atoms are nearly coplanar, with the largest deviations from the mean plane being 0.077 (2) and 0.055 (2) Å in the two molecules. In each molecule, the mean plane through the octyl chain is nearly perpendicular to the mean plane of the indoline ring system, as indicated by the dihedral angles between them of 86.6 (1) and 76.1 (1)°. In the crystal, molecules are linked by week C—H...O hydrogen bonds, forming a three-dimensional network.

scholarly journals 6-Methyl-1,4-bis[(pyridin-2-yl)methyl]quinoxaline-2,3(1H,4H)-dione

IUCrData ◽  
2017 ◽  
Vol 2 (11) ◽  
Author(s):  
Ayman Zouitini ◽  
Youssef Kandri Rodi ◽  
Fouad Ouazzani Chahdi ◽  
Jerry P. Jasinski ◽  
Manpreet Kaur ◽  
...  
Keyword(s):  
Network Structure ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Independent Molecule ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean

The title compound, C21H18N4O2, crystallizes with one independent molecule in the asymmetric unit. The 6-methylquinoxaline-2,3(1H,4H)-dione unit is essentially planar. The dihedral angles between the mean plane of the 6-methylquinoxaline-2,3(1H,4H)-dione ring and its pendant pyridin-2-yl rings are 85.1 (3) and 73.8 (4)°. The pyridin-2-yl rings are inclined pointing away from the 6-methylquinoxaline-2,3(1H,4H)-dione ring system. In the crystal, molecules are linked by weak C—H...O interactions, forming a three-dimensional network structure.

scholarly journals Crystal structure of ethyl (2S,2′R)-1′-benzyl-3-oxo-3H-dispiro[1-benzothiophene-2,3′-pyrrolidine-2′,11′′-indeno[1,2-b]quinoxaline]-4′-carboxylate

2015 ◽  
Vol 71 (3) ◽  
pp. o195-o196
Author(s):  
J. Govindaraj ◽  
R. Raja ◽  
M. Suresh ◽  
R. Raghunathan ◽  
A. SubbiahPandi
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Ring System ◽  
Side Chain ◽  
Dihedral Angles ◽  
Pyrrolidine Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
Quinoxaline Ring

In the title compound, C35H27N3O3S, the spiro-linked five-membered rings both adopt twisted conformations. The pyrrolidine ring makes dihedral angles of 80.5 (1) and 77.4 (9)° with the benzothiophene ring system and the quinoxaline ring system, respectively. The S atom and C=O unit of the benzothiophene ring system are disordered over two opposite orientations in a 0.768 (4):0.232 (4) ratio. The atoms of the ethyl side chain are disordered over two sets of sites in a 0.680 (16):0.320 (16) ratio. In the crystal, molecules are linked by C—H...O, C—H...N and π–π interactions [shortest centroid–centroid distance = 3.4145 (19) Å], resulting in a three-dimensional network.

scholarly journals N-(6-Chloro-1-methyl-1H-imidazo[4,5-c]pyridin-4-yl)benzenesulfonamide

2014 ◽  
Vol 70 (4) ◽  
pp. o445-o445
Author(s):  
Venkatesh B. Devaru ◽  
K. S. Katagi ◽  
O. Kotresh ◽  
H. K. Arunkashi ◽  
H. C. Devarajegowda
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance

The asymmetric unit of the title compound, C13H11ClN4O2S, contains two molecules (AandB), in which the dihedral angles between the 1H-imidazo[4,5-c]pyridine system and terminal phenyl ring are 80.83 (10) and 62.34 (1)°. In the crystal,A–Bdimers are linked by pairs of N—H...N hydrogen bonds, which generateR22(10) loops. The dimers are linked by C—H...O and C—H...Cl interactions, generating a three-dimensional network. Aromatic π–π stacking interactions [shortest centroid–centroid distance = 3.5211 (12) Å] are also observed.

scholarly journals Ethyl 3-(9-chloro-10-oxo-9,10-dihydroanthracen-9-yl)-5-methylisoxazole-4-carboxylate

2014 ◽  
Vol 70 (3) ◽  
pp. o315-o316 ◽  
Author(s):  
Nathan S. Duncan ◽  
Howard D. Beall ◽  
Alison K. Kearns ◽  
Chun Li ◽  
Nicholas R. Natale
Keyword(s):  
Three Dimensional ◽  
Dihedral Angles ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Isoxazole Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Π Stacking Interaction ◽  
The Mean

The asymmetric unit of the title compound, C21H16ClNO4, contains two independent molecules (AandB), each adopting a conformation wherein the isoxazole ring is roughly orthogonal to the anthrone ring. The dihedral angle between the mean plane of the isoxazole (all atoms) and the mean plane of the anthrone (all atoms) is 88.48 (3)° in one molecule and 89.92 (4)° in the other. The ester is almost coplanar with the isoxazole ring, with mean-plane dihedral angles of 2.48 (15) and 8.62 (5)°. In both molecules, the distance between the ester carbonyl O atom and the anthrone ketone C atom is about 3.3 Å. The anthrone ring is virtually planar (r.m.s. deviations of 0.070 and 0.065 Å) and adopts a shallow boat conformation in each molecule, as evidenced by the sum of the six intra-B-ring torsion angles [41.43 (15) and 34.38 (15)° for moleculesAandB, respectively]. The closest separation between the benzene moieties of anthronesAandBis 5.1162 (7) Å, with an angle of 57.98 (5)°, consistent with an edge-to-face π-stacking interaction. In the crystal, weak C—H...O and C—H...N interactions link the molecules, forming a three-dimensional network.

scholarly journals 4-(2-Nitrobenzyl)-3-phenyl-3,4-dihydro-2H-1,4-benzoxazin-2-ol

2014 ◽  
Vol 70 (8) ◽  
pp. o863-o864 ◽  
Author(s):  
Louisa Chouguiat ◽  
Raouf Boulcina ◽  
Sofiane Bouacida ◽  
Hocine Merazig ◽  
Abdelmadjid Debache
Keyword(s):  
Hydrogen Bonds ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Oxazine Ring ◽  
The Mean

The title compound, C21H18N2O4, crystallizes with two independent molecules (AandB) in the asymmetric unit. In both molecules the oxazine ring has an envelope conformation with the hydroxyl-substituted C atom as the flap. The nitrobenzyl ring and the phenyl ring are almost normal to the mean plane of the benzooxazine ring system with dihdral angles of 85.72 (15) and 82.69 (15)°, respectively, in molecule A, and 85.79 (15) and 87.72 (15)°, respectively, in molecule B. The main difference in the conformation of the two molecules concerns the dihedral angle between the nitrobenzyl ring and the phenyl ring,viz.79.67 (18) in moleculeAand 71.13 (18)° in moleculeB. In the crystal, theAandBmolecules are linked by an O—H...O hydrogen bond. These units are then linkedviaC—H...O hydrogen bonds, forming sheets lying parallel to (010). Further C—H...O hydrogen bonds link the sheets to form a three-dimensional network. There are also O—H...π and C—H...π interactions present, reinforcing the three-dimensional structure.

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