Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Rajni Swamy V

PROVIDER: S-EPMC3589021 | biostudies-literature | 2012 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Rajni Swamy V V Krishnakumar R V RV Srinivasan N N Gunasekaran P P Perumal S S

Acta crystallographica. Section E, Structure reports online 20121124 Pt 12

In the title compound, C29H24N2O2, the hydrofuran ring is twisted with puckering parameters Q = 0.1553 (16) Å and ϕ = 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. ...[more]

PMID: 23476257

Similar Datasets

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

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

Project description: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.

| S-EPMC3414321 | biostudies-literature

(±)-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

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

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-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

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

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

Project description:The title compound, C(25)H(14)Cl(2)N(4), crystallizes with two independent mol-ecules in the asymmetric unit. The two pyridine rings are almost coplanar, making dihedral angles of 3.2 (1) and 8.6 (1)° in the two independent mol-ecules. The dichloro-phenyl and indole rings are twisted away from the bipyridine ring by 64.32 (5) and 18.46 (4)°, respectively in the first molecule and by 51.0 (1) and 27.99 (5)°, respectively in the second molecule. The crystal packing is stabilized by C-H⋯N, C-H⋯Cl, N-H⋯N and C-H⋯π inter-actions.

| S-EPMC2977688 | biostudies-literature

1-{3-(4-Chloro-phen-yl)-5-[4-(propan-2-yl)phen-yl]-4,5-di-hydro-1H-pyrazol-1-yl}propan-1-one.

Project description:In the title compound, C21H23ClN2O, the dihedral angle between the benzene rings is 83.2?(6)°, while the mean plane of the pyrazole ring [r.m.s. deviation = 0.043?(1)?Å] makes dihedral angles of 3.4?(3) and 86.2?(1)° with the benzene rings. In the crystal, a pair of weak C-H?O inter-actions between the benzene ring and the propan-1-one group link the mol-ecules into an inversion dimer with an R 2 (2)(16) graph-set motif. In addition, a weak ?-? stacking inter-action [centroid-centroid distance = 3.959?(4)?Å] connects the dimers into a tape running along [201].

| S-EPMC4120579 | 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