Browse
Submit Data
Databases
API
Help

Dataset Information

12 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(±)-trans-5-Benzoyl-4-(3-bromo-phen-yl)-2-(1H-indol-3-yl)-4,5-dihydro-furan-3-carbonitrile.

ABSTRACT: The furan ring in the title compound, C(26)H(17)BrN(2)O(2), adopts a twisted envelope conformation. The mol-ecular structure is stabilized by an intra-molecular C-H?O inter-action which generates an S(6) ring motif. The crystal packing is stabilized by N-H?O and C-H?Br inter-actions, generating an R(2) (2)(16) ring motif and a C(12) linear chain motif, respectively. Weak C-H?? bonding is also observed.

SUBMITTER: Suresh J

PROVIDER: S-EPMC3414321 | biostudies-literature | 2012 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(±)-trans-5-Benzoyl-4-(3-bromo-phen-yl)-2-(1H-indol-3-yl)-4,5-dihydro-furan-3-carbonitrile.

Suresh J J Vishnupriya R R Gunasekaran P P Perumal S S Lakshman P L Nilantha PL

Acta crystallographica. Section E, Structure reports online 20120710 Pt 8

The furan ring in the title compound, C(26)H(17)BrN(2)O(2), adopts a twisted envelope conformation. The mol-ecular structure is stabilized by an intra-molecular C-H⋯O inter-action which generates an S(6) ring motif. The crystal packing is stabilized by N-H⋯O and C-H⋯Br inter-actions, generating an R(2) (2)(16) ring motif and a C(12) linear chain motif, respectively. Weak C-H⋯π bonding is also observed. ...[more]

PMID: 22904854

Similar Datasets

(±)-trans-5-Benzoyl-2-(1H-indol-3-yl)-4-phenyl-4,5-dihydro-furan-3-carbonitrile.

Project description:The furan ring in the title compound, C(26)H(18)N(2)O(2), is twisted about the C(H)-C(H) bond. The mol-ecular structure is stabilized by an intra-molecular C-H?O inter-action, which generates an S(6) ring motif. The presence of N-H?N hydrogen bonds leads to inversion dimers, which are stabilized in the crystal packing by C-H?O and C-H?? inter-actions, forming layers that stack along the a axis.

| S-EPMC3344671 | biostudies-literature

5-Benzoyl-2-(1H-indol-3-yl)-4-(4-methyl-phen-yl)-4,5-dihydro-furan-3-carbonitrile.

Project description:The furan ring in the title compound, C(27)H(20)N(2)O(2), adopts a twisted conformation about the sp(3)-sp(3) bond. The mol-ecular structure is stabilized by an intra-molecular C-H?O inter-action which generates an S(6) ring motif. The crystal packing is stabilized by N-H?O and C-H?O inter-actions generating centrosymmetric R(2) (2)(18) and C(6) chain motifs, respectively. A weak C-H?? inter-action is also observed.

| S-EPMC3344070 | biostudies-literature

5-Benzoyl-2-(1H-indol-3-yl)-4-[4-(propan-2-yl)phen-yl]-4,5-dihydro-furan-3-carbonitrile.

Project description:In the title compound, C29H24N2O2, the hydrofuran ring is twisted with puckering parameters Q = 0.1553?(16)?Å and ? = 305.0?(6)°. In the crystal, the graph-set motifs of the inter-action pattern are an R2(2)(16) motif involving dimers through N-H?N hydrogen bonds across centres of inversion and a C(6) motif through C-H?O hydrogen-bond between glide-related mol-ecules. Together, these generate [101] ladder-like chains.

| S-EPMC3589021 | biostudies-literature

4-(4-Bromo-phen-yl)-6-(1H-indol-3-yl)-2,2'-bipyridine-5-carbonitrile.

Project description:In the title compound, C(25)H(15)BrN(4), the two pyridine rings lie in a common plane [r.m.s. deviation = 0.023?(2)?Å], whereas the bromo-phenyl and indole rings are twisted away from this plane by 52.82?(12) and 28.02?(10)°, respectively. The crystal structure is stabilized by inter-molecular N-H?N inter-actions.

| S-EPMC2968551 | biostudies-literature

1-Benzoyl-3,5-diphenyl-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C(22)H(18)N(2)O, the pyrazole ring is almost planar (r.m.s. deviation = 0.0098?Å) and its mean plane makes dihedral angles of 62.2?(2), 87.2?(2) and 8.0?(2)° with the phenyl and benzoyl rings, respectively. The crystal packing is stabilized by ?-? stacking inter-actions [centroid-centroid distance = 3.658?(2)?Å] and weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC3052060 | biostudies-literature

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 ?-? stacking [centroid-centroid distance = 3.8254?(6)?Å] and C-H?? inter-actions.

| S-EPMC2960053 | biostudies-literature

2-(4-{3-[1-(3-Bromo-prop-yl)-3,3-dimethyl-2,3-dihydro-1H-indol-2-yl-idene]prop-1-en-yl}-3-cyano-5,5-dimethyl-2,5-dihydro-furan-2-yl-idene)malononitrile.

Project description:The backbone of the title mol-ecule, C(26)H(25)BrN(4)O, is approximately planar: the dihedral angle between the planes of the indoline ring system and the furan ring is 7.68?(14)°. In the crystal, layers lying parallel to (10) occur, with the mol-ecules inter-acting via weak C-H?N(cyano) and C-H?Br bonds and short N(cyano)?Br contacts [3.345?(4)?Å].

| S-EPMC2969784 | biostudies-literature

(4-Bromo-phen-yl)(1H-indol-7-yl)methanone.

Project description:In the crystal, the mol-ecules of the title compound, C(15)H(10)BrNO, are connected into centrosymmetric dimers by pairs of N-H?O hydrogen bonds. The dihedral angle between the planes of indole ring system and benzene ring is 50.13?(5)°. The indole plane is significantly less twisted from the plane of the central C-C(=O)-C bridge than the benzene plane [dihedral angles = 15.51?(3) and 40.13?(7)°, respectively]. The bond angles within the benzene ring show an approximately additive effect of the influence of both substituents.

| S-EPMC2971073 | biostudies-literature

5-(4-Bromo-phen-yl)-3-(4-fluoro-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C(21)H(16)BrFN(2), the fluoro-substituted benzene ring is disordered over two orientations about the C-F bond and the C-C bond between the benzene and pyrazole groups with a site-occupancy ratio of 0.516?(8):0.484?(8). The central pyrazole ring [maximum deviation = 0.035?(3)?Å] makes dihedral angles of 22.4?(2), 11.0?(2), 77.19?(16) and 7.44?(17)° with the two disorder components of the benzene ring, the bromo-substituted benzene ring and the phenyl ring, respectively. In the crystal, mol-ecules are linked into a layer parallel to the bc plane through C-H?? inter-actions.

| S-EPMC3435702 | biostudies-literature

5-Bromo-2-[5-(4-nitro-phen-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]pyrimidine.

Project description:In the title pyrazoline compound, C(19)H(14)BrN(5)O(2), the essentially planar pyrazoline and pyrimidine rings [maximum deviations = 0.013 (1) and 0.009 (1) Å, respectively] are inclined slightly to one another, making a dihedral angle of 10.81 (10)°. The nitro-benzene unit is almost perpendicular to the attached pyrazoline ring, as indicated by the dihedral angle of 84.61 (8)°. In the crystal structure, inter-molecular C-H⋯N contacts link the mol-ecules into dimers in an anti-parallel manner. These dimers are further linked into one-dimensional chains along the b axis via C-H⋯O contacts. The crystal structure is consolidated by three different inter-molecular π-π inter-actions [range of centroid-centroid distances = 3.5160 (11)-3.6912 (11) Å].

| S-EPMC2972095 | 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