Browse
Submit Data
Databases
API
Help

Dataset Information

21 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-(4-Pyrid-yl)-4,5-dihydro-1H-benzo[g]indazole.

ABSTRACT: In the mol-ecular structure of the title compound, C(16)H(13)N(3), the cyclo-hexa-1,3-diene ring displays a screw-boat conformation and the pyridine ring is twisted by a dihedral angle of 29.13?(9)° with respect to the pyrazole ring. Mol-ecules are linked into a supra-molecular structure by N-H?N hydrogen bonding.

SUBMITTER: Xiao X

PROVIDER: S-EPMC2960070 | biostudies-literature | 2008 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-(4-Pyrid-yl)-4,5-dihydro-1H-benzo[g]indazole.

Xiao Xin X Zhang Yun-Qiang YQ Xue Sai-Feng SF Zhu Qian-Jiang QJ Tao Zhu Z

Acta crystallographica. Section E, Structure reports online 20081126 Pt 12

In the mol-ecular structure of the title compound, C(16)H(13)N(3), the cyclo-hexa-1,3-diene ring displays a screw-boat conformation and the pyridine ring is twisted by a dihedral angle of 29.13 (9)° with respect to the pyrazole ring. Mol-ecules are linked into a supra-molecular structure by N-H⋯N hydrogen bonding. ...[more]

PMID: 21581417

Similar Datasets

2-[4-(4,5-Dihydro-1H-pyrrol-2-yl)phen-yl]-4,5-dihydro-1H-imidazole.

Project description:The mol-ecule of the title compound, C(12)H(14)N(4), lies about a crystallographic inversion centre. The five- and six-membered rings are twisted from each other, forming a dihedral angle of 18.06 (7)°. In the crystal structure, neighbouring mol-ecules are linked by inter-molecular N-H⋯N hydrogen bonds into one-dimensional infinite chains forming 18-membered rings with R(2) (2)(18) motifs. The crystal structure is further stabilized by weak inter-molecular π-π stacking [centroid-centroid distance = 3.8254 (6) Å] and C-H⋯π inter-actions.

| S-EPMC2960053 | biostudies-literature

4-(4,5-Dihydro-1H-benzo[g]indazol-3-yl)pyridinium chloride dihydrate.

Project description:In the cation of the title compound, C(16)H(14)N(3) (+)·Cl(-)·2H(2)O, the cyclo-hexa-1,3-diene ring displays a screw-boat conformation and the pyridine ring is slightly twisted with respect to the pyrazole ring with a dihedral angle of 4.56?(12)°. In the crystal, ions and water mol-ecules are linked into a three-dimensional network by classical N-H?O, N-H?Cl, O-H?Cl and O-H?O hydrogen bonds and by ?-? stacking inter-actions, with centroid-centroid distances of 3.7580?(14) and 3.7794?(14)?Å.

| S-EPMC3414298 | biostudies-literature

4-(3-Methyl-4,5-dihydro-1H-benzo[g]indazol-1-yl)benzene-sulfonamide.

Project description:In the title compound, C(18)H(17)N(3)O(2)S, the aromatic ring bearing the sulfamide unit is aligned at 61.65?(1)° with respect to the pyrrole ring; its amino group forms N-H?N and N-H?O hydrogen bonds to neighboring mol-ecules, generating sheets in the ac plane.

| S-EPMC3200647 | biostudies-literature

[3-(4-Chloro-phen-yl)-5-hydr-oxy-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl](3-pyrid-yl)methanone.

Project description:In the title compound, C(21)H(16)ClN(3)O(2), the dihedral angles formed by the pyrazole ring with the pyridyl, phenyl-ene and phenyl rings are 6.80 (5), 9.23 (5) and 74.96 (5)°, respectively. The phenyl and phenyl-ene rings are inclined at 80.14 (2)°. Intra-molecular O-H⋯O and C-H⋯N hydrogen bonds generate S(6) ring motifs. The crystal packing is strengthened by short inter-molecular O-H⋯N, C-H⋯O hydrogen bonds and π-π stacking inter-actions with centroid-centroid distances of 3.6247 (5)-3.7205 (5) Å, together with inter-molecular short O⋯N contacts [2.7682 (11) Å]. Mol-ecules are linked into infinite chains along [100].

| S-EPMC2959893 | biostudies-literature

2-[4-(4,5-Dihydro-1H-imidazol-2-yl)phen-yl]-4,5-dihydro-1H-imidazol-3-ium 4-amino-benzoate.

Project description:In the cation of the title compound, C(12)H(15)N(4) (+)·C(7)H(6)NO(2) (-), the benzene ring makes dihedral angles of 30.51?(9) and 25.64?(9)° with the imidazole and imidazolinium rings, respectively. In the crystal, inter-molecular N-H?O and N-H?N hydrogen-bonding inter-actions link the mol-ecules into a three-dimensional network.

| S-EPMC3050166 | biostudies-literature

2-(4,5-Dihydro-1H-imidazol-2-yl)-pyridine.

Project description:In the mol-ecule of the title compound, C(8)H(9)N(3), a new imidazoline derivative, the six- and five-membered rings are slightly twisted away from each other, forming a dihedral angle of 7.96 (15)°. In the crystal structure, neighbouring mol-ecules are linked together by inter-molecular N-H⋯N hydrogen bonds into extended one-dimensional chains along the a axis. The pyridine N atom is in close proximity to a carbon-bound H atom of the imidazoline ring, with an H⋯N distance of 2.70 Å, which is slightly shorter than the sum of the van der Waals radii of these atoms (2.75 Å). The crystal structure is further stabilized by inter-molecular C-H⋯π and π-π inter-actions (centroid-to-centroid distance 3.853 Å).

| S-EPMC2969000 | biostudies-literature

rac-(3S,4S)-3-Hy-droxy-4-phenyl-1-[(S)-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)meth-yl]-4,5-dihydro-1H-1,5-benzo-diazepin-2(3H)-one.

Project description:In the title compound, C(25)H(23)N(3)O(3), the seven-membered diazepine ring adopts a boat conformation with the hydroxy-substituted C atom at the prow and fused-ring C atoms at the stern. The crystal packing features C-H?O, C-H?? and N-H ?? inter-actions.

| S-EPMC3100042 | biostudies-literature

2-(4-Methoxy-phen-yl)-4,5-dihydro-1H-imidazole.

Project description:In the title mol-ecule, C(10)H(12)N(2)O, the dihedral angle between the benzene and imidazole rings is 14.86?(16)°. The approximately planar arrangement of the mol-ecule results in a distance of 2.54?Å between an ortho-H atom of the benzene ring and the double-bonded N atom of the imidazole ring. In the crystal structure, symmetry-related mol-ecules are linked by inter-molecular N-H?N hydrogen bonds into one-dimensional chains extending along the a axis.

| S-EPMC2968807 | biostudies-literature

2-(3-Chloro-phen-yl)-4,5-dihydro-1H-imidazole.

Project description:In the title compound, C(9)H(9)ClN(2), a substituted imidazoline, the six- and five-membered rings are twisted from each other, making a dihedral angle of 17.07?(5)°. In the crystal structure, a short Cl?Cl [3.3540?(3)?Å] inter-action is observed. Neighbouring mol-ecules are linked together by inter-molecular N-H?N hydrogen bonds into a one-dimensional infinite chain along the [101] direction and short Cl?Cl contacts link the chains into a three-dimensional network. There is also a significant ?-stacking inter-action between the planar sections of the six- and five-membered rings.

| S-EPMC2968295 | biostudies-literature

Erratum: 2-(2-Thien-yl)-4,5-dihydro-1H-imidazole. Corrigendum.

Project description:Consideration of a previous unrecognized twinning of the original investigated crystal of the title compound [Kia et al. (2009 ?). Acta Cryst. E65, o301] led to improved reliability factors and to a slightly higher precision for all geometric parameters. The crystal under investigation was twinned by pseudo-merohedry with [100, 00, 00]?as the twin matrix and a refined twin domain fraction of 0.9610?(5):0.0390?(5). The results of the new crystal structure refinement are given here.[This corrects the article DOI: 10.1107/S1600536809001068.].

| S-EPMC2969655 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

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