scholarly journals 1-Methyl-5-nitro-3-phenyl-1H-indazole

IUCrData ◽  
2016 ◽  
Vol 1 (6) ◽  
Author(s):  
Mohammed Naas ◽  
Mohammed Benchidmi ◽  
El Mokhtar Essassi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Nitro Group ◽  
Title Compound ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Compound C ◽  
The Mean

The title compound, C14H11N3O2, crystallizes with two molecules in the asymmetric unit. The indazole ring system and the nitro group are nearly coplanar, with the largest deviations from the mean plane being 0.070 (4) Å in one molecule and 0.022 (3) Å in the second. The dihedral angle between the mean plane through the phenyl ring and the mean plane of the indazole ring system is of 23.24 (18)° in the first molecule and 26.87 (18)° in the second. In the crystal, molecules are linked by two C—H...O hydrogen bonds, forming linear zigzag tapes running along thec-axis direction, and by π–π stacking of molecules along thebaxis, generating a three-dimensional structure.

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.

scholarly journals Crystal structure of 2-[(3aS,6R)-3,3,6-trimethyl-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]thiazol-4(5H)-one

2016 ◽  
Vol 72 (3) ◽  
pp. 334-336
Author(s):  
Abdellah N'ait Ousidi ◽  
My Youssef Ait Itto ◽  
Aziz Auhmani ◽  
Abdelkhalek Riahi ◽  
Jean-Claude Daran ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules

The title compound, C13H19N3OS, is a new thiazolidin-4-one derivative prepared and isolated as the pure (3aS,6R)-diastereisomer from (R)-thiosemicarbazone pulegone. It crystallized with two independent molecules (AandB) in the asymmetric unit. The compound is composed of a hexhydroindazole ring system (viz.a five-membered dihydropyrazole ring fused to a cyclohexyl ring) with a thiazole-4-one ring system attached to one of the pyrazole N atoms (at position 2). The overall geometry of the two molecules differs slightly, with the mean planes of the pyrazole and thiazole rings being inclined to one another by 10.4 (1)° in moleculeAand 0.9 (1)° in moleculeB. In the crystal, theAandBmolecules are linkedviaC—H...O hydrogen bonds, forming slabs parallel to theabplane. There are C—H...π interactions present within the layers, and between the layers, so forming a three-dimensional structure.

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

IUCrData ◽  
2016 ◽  
Vol 1 (5) ◽  
Author(s):  
Yassine Kharbach ◽  
Amal Haoudi ◽  
Frédéric Capet ◽  
Ahmed Mazzah ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Three Dimensional Structure ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
The Mean

In the title compound, C9H6BrNO2, the indoline ring system, the two ketone O atoms and the Br atom are nearly coplanar, with the largest deviation from the mean plane being −0.1025 (4) Å. In the crystal, molecules are linked by two weak C—H...O hydrogen bonds and π–π interactions [inter-centroid distance = 3.510 (2) Å], forming a three-dimensional structure.

scholarly journals 8-Hydroxy-3,4-bis(4-methoxyphenyl)-1H-isochromen-1-one

IUCrData ◽  
2017 ◽  
Vol 2 (4) ◽  
Author(s):  
Sivakalai Mayakrishnan ◽  
Y. Arun ◽  
Narayanan Uma Maheswari
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Three Dimensional Structure ◽  
Π Interactions ◽  
Compound C ◽  
Benzene Rings ◽  
The Mean

In the title compound, C23H18O5, the two methoxy-substituted benzene rings are inclined to one another by 67.0 (2)° and to the mean plane of the 1H-isochromene ring system by 67.21 (16) and 27.61 (17)°. There is an intramolecular C—H...π interaction present involving the two 4-methoxyphenyl rings. In the crystal, molecules are linked by O—H...O hydrogen bonds, forming chains propagating along the [301] direction. The chains are linked by a number of C—H...π interactions, forming a three-dimensional structure.

scholarly journals Crystal structure of (1Z,2E)-cinnamaldehyde oxime

2015 ◽  
Vol 71 (12) ◽  
pp. o1063-o1064
Author(s):  
Bernhard Bugenhagen ◽  
Nuha Al Soom ◽  
Yosef Al Jasem ◽  
Thies Thiemann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Oxime Group ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules

The title compound, C9H9NO, crystallized with two independent molecules (AandB) in the asymmetric unit. The conformation of the two molecules differs slightly with the phenyl ring in moleculeA, forming a dihedral angle of 15.38 (12)° with the oxime group (O—N=C), compared to the corresponding angle of 26.29 (11)° in moleculeB. In the crystal, theAandBmolecules are linked head-to-head by O—H...N hydrogen bonds, forming –A–B–A–B– zigzag chains along [010]. Within the chains and between neighbouring chains there are C—H...π interactions present, forming a three-dimensional structure.

scholarly journals Crystal structure of ethyl 1′,5-dimethyl-2′′,3-dioxo-3H-dispiro[benzo[b]thiophene-2,3′-pyrrolidine-2′,3′′-indoline]-4′-carboxylate

2015 ◽  
Vol 71 (3) ◽  
pp. o152-o153
Author(s):  
R. Raja ◽  
J. Govindaraj ◽  
M. Suresh ◽  
R. Raghunathan ◽  
A. SubbiahPandi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Pyrrolidine Ring ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules

The title compound, C23H22N2O4S, crystallized with two independent molecules (AandB) in the asymmetric unit. They have very similar conformations with the pyrrolidine ring having a twisted conformation, on the Cspiro—Cspirobond, in both molecules. In moleculeA, the mean planes of the benzothiophene and indoline ring systems are inclined to the mean plane of the pyrrolidine ring by 87.59 (10) and 84.51 (11)°, respectively, and to one another by 72.69 (7)°. The corresponding angles in moleculeBare 87.15 (10), 84.58 (10) and 72.07 (7)°, respectively. In the crystal, theAandBmolecules are linked to one another by two N—H...O hydrogen bonds, forming a dimer. These dimers are linkedviaC—H...O hydrogen bonds, forming a three-dimensional structure.

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 Crystal structure of 5-bromo-1-ethylindoline-2,3-dione

2015 ◽  
Vol 71 (12) ◽  
pp. o1024-o1025 ◽  
Author(s):  
Yassine Kharbach ◽  
Amal Haoudi ◽  
Frédéric Capet ◽  
Ahmed Mazzah ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Compound C ◽  
Centroid Distance ◽  
The Mean

The title compound, C10H8BrNO2, crystallizes with two independent molcules (AandB) in the asymmetric unit. In each molecule, the indoline ring system is almost planar, with the largest deviation from the mean plane being 0.016 (2) Å in moleculeAand 0.040 (13) Å in moleculeB. In each molecule, the ethyl group is nearly perpendicular to the indoline ring system with C—C—N—C torsion angles of −94.8 (3) and 93.0 (3)° in moleculesAandB, respectively. In the crystal, the two molecules are inclined to each other, making a dihedral angle of 6.28 (8)°. In the molecular packing, theAandBmolecules are linked by C—H...O hydrogen bonds, forming –A–B–A–B– chains along [01-1]. Parallel chains are linkedviaa weak slipped parallel π–π interaction [inter-centroid distance = 3.6107 (14) Å] and a short Br...O contact [3.183 (2) Å], forming a three-dimensional structure.

scholarly journals 2-Thioureido-1H-benzimidazol-3-ium chloride monohydrate

2014 ◽  
Vol 70 (5) ◽  
pp. o553-o553
Author(s):  
C. N. Sundaresan ◽  
Dheeraj Kumar Singh ◽  
Jagadeesh Babu Nanubolu
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Water Molecules ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
The Mean ◽  
Chloride Monohydrate

In the title compound, C8H9N4S+·Cl−·H2O, the cation is approximately planar, with a dihedral angle of 7.71 (8)° between the mean planes of the benzoimidazole ring system and the thiourea unit. In the crystal, cations, anions and water molecules of crystallization are linked by O—H...Cl, N—H...O, N—H...Cl and N—H...S hydrogen bonds into a three-dimensional network. π–π stacking is observed between the benzene and imidazole rings of neighbouring molecules, the centroid–centroid distance being 3.5774 (11) Å.

scholarly journals (3R,5S,7R,8R,9S,10S,12S,13R,14S)-10,13-Dimethyl-17-[5-oxo-5-(prop-2-yn-1-yloxy)pentan-2-yl]hexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triyl triacetate

IUCrData ◽  
2017 ◽  
Vol 2 (3) ◽  
Author(s):  
T. Kavitha ◽  
Devaraj Anandkumar ◽  
Perumal Rajakumar ◽  
Srinivasan Bargavi ◽  
Srinivasakannan Lakshmi
Keyword(s):  
Hydrogen Bonds ◽  
Cholic Acid ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Terminal Alkyne ◽  
Compound C ◽  
Cyclopentane Ring ◽  
The Mean

In the title compound, C33H48O8, four terminal H atoms of cholic acid are replaced by three acetyl and one terminal alkyne group. All the acetyl residues are twisted with respect to the rings (A, B and C) to which they are attached. The cyclopentane ring D adopts an envelope conformation with the methyl-substituted C atom as the flap. Rings A, B and C have chair conformations. The dihedral angle between the mean planes of rings C and D is 4.70 (11)°. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming a three-dimensional structure.

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