Browse
Submit Data
Databases
API
Help

Dataset Information

12 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Polymorph of 4-(carbazol-9-yl)benzo-nitrile.

ABSTRACT: The asymmetric unit of the title compound, C(19)H(12)N(2), contains two independent mol-ecules with a similar structure. In the two mol-ecules, the dihedral angles between the carbazole ring system and the benzene ring are 47.9?(5) and 45.4?(4)°, similar to the value of 47.89?(6)° found in the previously reported structure [Saha & Samanta (1999 ?). Acta Cryst. C55, 1299-1300]. In the crystal, there is a weak C-H?N hydrogen bond between the two independent mol-ecules.

SUBMITTER: Xie YZ

PROVIDER: S-EPMC3344136 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Polymorph of 4-(carbazol-9-yl)benzo-nitrile.

Xie Yu-Zhong YZ Jin Jing-Yi JY Qu Xiao-Chun XC

Acta crystallographica. Section E, Structure reports online 20120328 Pt 4

The asymmetric unit of the title compound, C(19)H(12)N(2), contains two independent mol-ecules with a similar structure. In the two mol-ecules, the dihedral angles between the carbazole ring system and the benzene ring are 47.9 (5) and 45.4 (4)°, similar to the value of 47.89 (6)° found in the previously reported structure [Saha & Samanta (1999 ▶). Acta Cryst. C55, 1299-1300]. In the crystal, there is a weak C-H⋯N hydrogen bond between the two independent mol-ecules. ...[more]

PMID: 22606139

Similar Datasets

4-[(1H-Benzotriazol-1-yl)meth-yl]benzo-nitrile.

Project description:In the mol-ecule of the title compound, C(14)H(10)N(4), which was prepared by reaction of benzotriazole with 4-(bromo-meth-yl)benzonitrile in alkaline solution, the dihedral angle between the benzotriazole and benzene ring systems is 69.03?(6)°.

| S-EPMC2961422 | biostudies-literature

1-[9-Ethyl-6-(2-methyl-benzo-yl)-9H-carbazol-3-yl]ethanone.

Project description:In the title compound, C(24)H(21)NO(2), the pendant benzene ring is inclined at a dihedral angle of 86.66?(18)° with respect to the adjacent aromatic ring of the carbozole unit. In the crystal structure, symmetry-related mol-ecules are linked via C-H?O and C-H?? inter-actions.

| S-EPMC2969787 | biostudies-literature

(E)-4-{[(Morpholin-4-yl)imino]-meth-yl}benzo-nitrile.

Project description:In the title compound, C12H13N3O, the morpholine ring adopts a chair conformation and its mean plane is inclined to that of the benzene ring by 16.78?(12)°. The N-N=C-C bridge, which has an E conformation, has a torsion angle of 173.80?(19)°. In the crystal, mol-ecules stack along the a axis but there are no significant inter-molecular inter-actions present.

| S-EPMC4120609 | biostudies-literature

An ortho-rhom-bic polymorph of 3,4-di-amino-benzo-nitrile.

Project description:The title compound, C7H7N3, is an ortho-rhom-bic polymorph that crystallizes in the space group Pca21. The previously reported monoclinic form [Geiger & Parsons (2013 ?) Acta Cryst. E69, o452] crystallizes in the space group P21/c (Z = 4). In the crystal, two independent HN-H?N C hydrogen bonds link the mol-ecules into chains along the a-glide plane. Two further independent HN-H?NH2 hydrogen bonds join the chains, forming a three-dimensional network.

| S-EPMC3647854 | biostudies-other

2,2'-(1,3-Diazinane-1,3-di-yl)diaceto-nitrile: a second monoclinic polymorph.

Project description:A new monoclinic polymorph of the title compound, C(8)H(12)N(4), in the space group P2(1)/n (Z = 4) is reported. The previously known form was also monoclinic, P2(1)/c (Z = 4), but the unit-cell parameters and crystal packing were different [Shoja & Saba (1993 ?). Acta Cryst. C49, 354-355]. The hexa-hydro-pyrimidine ring of the title compound adopts a chair conformation with a diequatorial substitution and with the CH(2)-C N groups oriented nearly parallel and in the same direction [NC-CH(2)?CH(2)-CN pseudo torsion angle = -6.27?(18)°]. In the crystal, inter-molecular C-H? N hydrogen bonds connects the mol-ecules into a chain along the b axis.

| S-EPMC3201474 | biostudies-literature

4-(2-Oxa-6-aza-spiro-[3.3]hept-6-yl)-benzo-nitrile.

Project description:In the title compound, C(12)H(12)N(2)O, the azetidine ring (r.m.s. deviation = 0.021?Å) and the oxetane ring (r.m.s. deviation = 0.014?Å) are nearly perpendicular to each other [dihedral angle = 89.7?(1)°]. The azetidine ring is twisted out of the plane of the benzene ring by 18.3?(1)°. In the crystal structure, mol-ecules are linked to form chains along the c axis by C-H?O hydrogen bonds.

| S-EPMC2979228 | biostudies-literature

Crystal structure of 4-(prop-2-yn-1-yl-oxy)benzo-nitrile.

Project description:In the title compound, C10H7NO, the dihedral angle between the aromatic ring and the prop-2-yn-1-yl-oxy grouping is 9.47?(10)°. The bond lengths indicate electronic conjugation between the cyano group, the benzene ring and the propyn-yloxy oxygen atom. In the crystal, a hydrogen bond between the acetyl-enic C-H atom and the cyano nitro-gen atom link the mol-ecules into wave-like [30-1]?C(11) chains. These chains are connected by Csp (2)-H??ac (?ac is the acetyl-inic C-C triple bond) close contacts [2.794?(1)?Å], resulting in a rolling sheet structure parallel to the ac plane and aromatic ?-? stacking inter-actions between the sheets [centroid-centroid distance = 3.593?(2)?Å] generate a three-dimensional network.

| S-EPMC4384594 | biostudies-literature

4-[5-Amino-4-(4-fluoro-phen-yl)-3-(pyridin-4-yl)-1H-pyrazol-1-yl]benzo-nitrile.

Project description:In the crystal structure of the title compound, C(21)H(14)FN(5), the pyrazole ring forms dihedral angles of 38.0 (1), 40.0 (1) and 28.5 (1)° with the directly attached 4-fluoro-phenyl, pyridine and benzonitrile rings, respectively. The crystal packing is characterized by N-H⋯N hydrogen bonds, which result in a two-dimensional network parallel to the ac-plane.

| S-EPMC3343917 | biostudies-literature

4-[2-(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-yl-idene)hydrazin-1-yl]benzo-nitrile.

Project description:In the title compound, C(13)H(11)N(3)O(4), the dioxane ring adopts an envelope conformation with the C atom bonded to the dimethyl group in the flap position [deviation = 0.613?(1)?Å]. The nitrile group and the attached benzene ring are roughly coplanar [maximum deviation = 0.087?(1)?Å]. An intra-molecular N-H?O hydrogen bond involving the hydrazinyl group generates an S(6) ring. The N-N and C-N bond lengths indicate that the compound may be a mixture of the azo and hydrazone tautomeric forms but the presence of the N-bound H atom supports the hydrazone form. The crystal structure is stabilized by weak inter-molecular C-H?O, C-H?N and C-H?? inter-actions.

| S-EPMC3007023 | biostudies-literature

2-[(1,3-Benzo-thia-zol-2-yl)imino-meth-yl]-6-meth-oxy-phenol: a new monoclinic polymorph.

Project description:The title compound, C15H12N2O2S, is a P21/c polymorph of a previously reported P21/n polymorph [Büyükgüngör et al. (2004 ?). Acta Cryst. E60, o1414-o1416]. The dihedral angle between the benzo-thia-zole (r.m.s. deviation = 0.010?Å) and the benzene ring of 7.86?(6)° compares with 10.76?(10)° in the literature structure. The meth-oxy substituent is almost coplanar with the benzene ring to which it is attached [C-O-C-C torsion angle = 178.31?(14)°] and the conformation about the imine bond [1.287?(2)?Å] is E. There is an intra-molecular O-H?N hydrogen bond and the hy-droxy O and thio-ether S atoms are syn. In the crystal, columns are formed along the b axis as centrosymmetric dimeric aggregates, mediated by C-H?O inter-actions and linked by ?-? inter-actions between the thia-zole and benzene rings [centroid-to-centroid distance = 3.8256?(10)?Å].

| S-EPMC3793768 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data