Browse
Submit Data
Databases
API
Help

Dataset Information

24 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-Chloro-1-nonyl-1H-benzimidazol-2(3H)-one.

ABSTRACT: The asymmetric unit of the title compound, C(16)H(23)ClN(2)O, comtains two independent mol-ecules in which the fused-ring systems are essentially planar, the largest deviation from the mean plane of each mol-ecule being 0.011 (2) Å and 0.016 (2) Å. The benzimidazole rings of the two mol-ecules make a dihedral angle of 66.65 (7)°. The nonyl substituents are almost perpendicular to the benzimidazole planes [C-N-C-C tosrsion angles = 96.0 (3) and 81.0 (2)°]. In the crystal, each independent molecule forms an inversion dimer via a pair of N-H⋯O hydrogen bonds. In one of the independent molecules, the terminal -CH(2)-CH(3) group of the alkyl chain is disordered over two sets of sites with a refined occupancy ratio of 0.746 (7):0.254 (7).

SUBMITTER: Kandri Rodi Y

PROVIDER: S-EPMC3238987 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

1-Nonyl-1H-benzimidazol-2(3H)-one.

Project description:The crystal structure of the title compound, C(16)H(24)N(2)O, is built up from two fused six- and five-membered rings linked to C(9)H(19) chains. The fused-ring system is essentially planar, the largest deviation from the mean plane being 0.009?(2)?Å. The chain is nearly perpendicular to this plane [dihedral angle = 80.27?(17)°]. In the crystal, inter-molecular N-H?O hydrogen bonds form dimers with an R(2) (2)(8) graph-set motif. These dimers are further connected through C-H?O hydrogen bonds, building sheets parallel to (100).

| S-EPMC3051596 | biostudies-literature

5-Nitro-1-nonyl-1H-benzimidazol-2(3H)-one.

Project description:In the title mol-ecule, C(16)H(23)N(3)O(3), the dihedral angle between the benzimidazole and nitro group planes is 5.34?(9)° and the dihedral angle between the benzimidazole and aliphatic chain mean planes is 73.23?(5)°. The C-C-C-C torsion angles (about 176°) of the nonyl group indicate an all-anti-periplanar conformation. In the crystal, adjacent mol-ecules are linked by pairs of N-H?O hydrogen bonds into inversion dimers. These mol-ecules are further connected through C-H?O inter-actions, building tapes parallel to (22).

| S-EPMC3052022 | biostudies-literature

1,3-Dibenzyl-5-chloro-1H-benzimidazol-2(3H)-one.

Project description:In both independent mol-ecules of the title compound, C(21)H(17)ClN(2)O, the aromatic rings of the benzyl substituents are located on opposite sides of the benzimidazole ring systems. In one mol-ecule, the rings are aligned at 77.0?(1) and 78.1?(1)° with respect to the fused-ring system, whereas in the other mol-ecule the rings are aligned at 76.0?(1) and 76.9?(1)°. There is an inter-molecular Cl?O contact of 3.086?(1)?Å.

| S-EPMC3213576 | biostudies-literature

1,3-Diallyl-5-chloro-1H-benzimidazol-2(3H)-one.

Project description:The benzimidazolone part of the title mol-ecule, C(13)H(13)ClN(2)O, is almost planar (r.m.s. deviation = 0.006?Å) and its mean plane is aligned at dihedral angles of 62.5?(1) and 78.0?(1)° with respect to the mean planes of the allyl substituents.

| S-EPMC3051792 | biostudies-literature

6-Chloro-1-(3,5-dimethyl-phenyl-sulfon-yl)-1H-benzimidazol-2(3H)-one.

Project description:The title compound, C(15)H(13)ClN(2)O(3)S, is one of a series of N(1)-benzyl-1,3-dihydro-2H-benzimidazol-2-one derivatives, a new class of non-nucleoside HIV-1 reverse transcriptase inhibitors. The dihedral angle between the two pharmacophoric groups, the dimethyl-benzene ring and the benzimidazolone ring system, is 88?(1)°, giving a butterfly-like conformation to the mol-ecule. The mol-ecular packing is characterized by a bifurcated N-H?(O,O) hydrogen bond and short Cl?O contacts of 3.122?(2)?Å. In addition, ?-? stacking of the benzimidazolone rings is also present, with inter-planar separations of 3.95?(1)?Å.

| S-EPMC2968072 | biostudies-literature

1-Octyl-1H-benzimidazol-2(3H)-one.

Project description:In the title compound, C(15)H(22)N(2)O, the octyl group adopts an all-trans conformation. In the crystal, mol-ecules form centrosymmetric dimers with an R(2) (2)(8) graph-set motif, linked by pairs of N-H?O hydrogen bonds. In addition, C-H?O contacts are observed.

| S-EPMC3344429 | biostudies-literature

1-Benzyl-1H-benzimidazol-2(3H)-one.

Project description:The fused five- and six-membered rings in the title compound, C(14)H(12)N(2)O, are essentially planar, the largest deviation from the mean plane being 0.023?(2)?Å. The dihedral angle between the benzimidazole mean plane and the phenyl ring is 68.50?(6)°. In the crystal, each mol-ecule is linked to its symmetry equivalent created by a crystallographic inversion center by pairs of N-H?O hydrogen bonds, forming inversion dimers.

| S-EPMC3151763 | biostudies-literature

1-Allyl-1H-1,3-benzimidazol-2(3H)-one.

Project description:The fused five- and six-membered rings in the title compound, C(10)H(10)N(2)O, are approximately coplanar, with an r.m.s. deviation of 0.008?Å. The mean plane of the allyl group is roughly perpendicular to the mean plane of the 1,3-benzimidazol-2(3H)-one system, making a dihedral angle of 86.1?(2)°. In the crystal, each mol-ecule is linked to its symmetry equivalent partner by a pair of N-H?O and C-H?O hydrogen bonds.

| S-EPMC3515299 | biostudies-literature

1-Isopropenyl-1H-1,3-benzimidazol-2(3H)-one.

Project description:In the title N-substituted benzimidazol-2-one, C(10)H(10)N(2)O, the fused ring system is almost planar (r.m.s. deviation = 0.01?Å) and aligned at 57.9?(1)° with respect to the propenyl fragment. In the crystal, adjacent mol-ecules are linked by pairs of N-H?O hydrogen bonds into inversion dimers.

| S-EPMC2979410 | biostudies-literature

1-Decyl-6-nitro-1H-benzimidazol-2(3H)-one.

Project description:The title mol-ecule, C(17)H(25)N(3)O(3), is built up from fused six- and five-membered rings linked to a -C(10)H(21) chain. The fused-ring system is essentially planar, the largest deviation from the mean plane being 0.009?(2)?Å. The chain is roughly perpendic-ular to this plane, making a dihedral angle of 79.5?(2)°. In the crystal, N-H?O hydrogen bonds build infinite chains along [010]. There are channels in the structure containing disordered hexane. The contribution of this solvent to the scattering power was suppressed using the SQUEEZE option in PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155].

| S-EPMC3247349 | 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