Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-(2-Bromo-phenyl-sulfon-yl)-5-cyclo-hexyl-2-methyl-1-benzo-furan.

ABSTRACT: In the title compound, C21H21BrO3S, the cyclo-hexyl ring adopts a chair conformation. The dihedral angle between the mean planes of the benzo-furan and 2-bromo-phenyl fragments is 82.47?(5)°. In the crystal, mol-ecules related by inversion are paired into dimers via C-H?? and ?-? inter-actions, the latter are indicated by the short distance of 3.607?(3)?Å between the centroids of the furan rings. Inter-molecular C-H?O hydrogen bonds and short Br?O [3.280?(1)?Å] contacts further consolidate the crystal packing.

SUBMITTER: Choi HD

PROVIDER: S-EPMC3998423 | biostudies-literature | 2014 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-(2-Bromo-phenyl-sulfon-yl)-5-cyclo-hexyl-2-methyl-1-benzo-furan.

Choi Hong Dae HD Seo Pil Ja PJ Lee Uk U

Acta crystallographica. Section E, Structure reports online 20140222 Pt 3

In the title compound, C21H21BrO3S, the cyclo-hexyl ring adopts a chair conformation. The dihedral angle between the mean planes of the benzo-furan and 2-bromo-phenyl fragments is 82.47 (5)°. In the crystal, mol-ecules related by inversion are paired into dimers via C-H⋯π and π-π inter-actions, the latter are indicated by the short distance of 3.607 (3) Å between the centroids of the furan rings. Inter-molecular C-H⋯O hydrogen bonds and short Br⋯O [3.280 (1) Å] contacts further consolidate the c ...[more]

PMID: 24765022

Similar Datasets

5-Cyclo-hexyl-2-methyl-3-(3-methyl-phenyl-sulfon-yl)-1-benzo-furan.

Project description:In the title compound, C22H24O3S, the cyclo-hexyl ring adopts a chair conformation. The dihedral angle between the mean plane [r.m.s. deviation = 0.010 (1) Å] of the benzo-furan ring system and the benzene ring is 81.78 (4)°. In the crystal, mol-ecules are linked via pairs of C-H⋯π inter-actions into inversion dimers. These dimers are further linked by C-H⋯π inter-actions into supra-molecular chains running along the b-axis direction. In addition, C-H⋯O hydrogen bonds are observed between inversion-related dimers.

| S-EPMC3998604 | biostudies-literature

5-Cyclo-hexyl-3-(2-fluoro-phenyl-sulfon-yl)-2-methyl-1-benzo-furan.

Project description:In the title compound, C21H21FO3S, the cyclo-hexyl ring adopts a chair conformation. The dihedral angle between the mean planes of the benzo-furan ring system and the fluoro-phenyl ring is 87.61 (3)°. In the crystal, mol-ecules related by inversion are linked into dimers via pairs of C-H⋯π inter-actions. These dimers are further linked by π-π inter-actions between the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.407 (2) Å and between the 2-fluoro-phenyl rings of neighbouring mol-ecules [centroid-centroid distance = 3.742 (2) Å], resulting in a three-dimensional supra-molecular network.

| S-EPMC3998567 | biostudies-literature

3-(3-Bromo-phenyl-sulfin-yl)-5-cyclo-hexyl-2-methyl-1-benzo-furan.

Project description:In the title compound, C21H21BrO2S, the cyclo-hexyl ring adopts a chair conformation. The dihedral angle between the mean plane [r.m.s. deviation = 0.178 (2) Å] of the benzo-furan ring system and the mean plane of the 3-bromo-phenyl ring is 86.52 (6)°. In the crystal, mol-ecules are linked by weak C-H⋯O and C-H⋯π hydrogen bonds, and by a slipped π-π inter-action between the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.518 (3) Å, inter-planar distance = 3.471 (3) Å and slippage = 0.573 (3) Å], resulting in a three-dimensional network.

| S-EPMC3998404 | biostudies-literature

3-(4-Bromo-phenyl-sulfon-yl)-5-cyclo-hexyl-2-methyl-1-benzofuran.

Project description:In the title compound, C(21)H(21)BrO(3)S, the cyclo-hexyl ring adopts a chair conformation. The 4-bromo-phenyl ring makes a dihedral angle of 80.88?(6)° with the mean plane of the benzofuran fragment. An intra-molecular C-H?O hydrogen bond is formed between an O atom of the sulfonyl group and one H atom of the aromatic ring such that a five-membered ring is formed. The crystal packing is stabilized by an inter-molecular C-H?O hydrogen bond, which links the mol-ecules into chains with graph-set notation C(6) running parallel to the c axis, and ?-? stacking inter-actions [centroid-centroid distance = 3.6129?(12)?Å].

| S-EPMC3275228 | biostudies-literature

5-Cyclo-pentyl-2-methyl-3-(4-methyl-phenyl-sulfon-yl)-1-benzo-furan.

Project description:In the title compound, C21H22O3S, the cyclo-pentyl ring adopts a twist conformation. The dihedral angle between the mean planes of the benzo-furan and 4-methyl-phenyl rings is 72.38?(6)°. In the crystal, mol-ecules are linked by C-H?O and C-H?? inter-actions, forming a three-dimensional supra-molecular network.

| S-EPMC4011272 | biostudies-literature

5-Cyclo-pentyl-2-methyl-3-(3-methyl-phenyl-sulfon-yl)-1-benzo-furan.

Project description:In the title compound, C21H22O3S, the five-membered ring adopts an envelope conformation with the ipso atom deviating by 0.596 (2) Å from the plane through the rest of the ring atoms. The dihedral angle between the mean planes of the benzo-furan and m-tolyl moieties is 78.4 (1)°. In the crystal, mol-ecules related by a glide plane are linked via C-H⋯O hydrogen bonds into chains along the a-axis direction. These chains are in turn connected by C-H⋯π inter-actions into layers parallel to the ac plane.

| S-EPMC3998559 | biostudies-literature

5-Cyclo-hexyl-2-methyl-3-(3-methyl-phenyl-sulfin-yl)-1-benzo-furan.

Project description:In the title compound, C22H24O2S, the cyclo-hexyl ring adopts a chair conformation. The dihedral angle between the mean planes of the benzo-furan and 3-methyl-phenyl moieties is 86.48?(4)°. In the crystal, mol-ecules are connected along the a-axis direction by two different inversion-generated pairs of C-H?? and C-H?O inter-actions.

| S-EPMC4051005 | biostudies-literature

5-Bromo-2,7-dimethyl-3-(3-methyl-phenyl-sulfon-yl)-1-benzo-furan.

Project description:In the title compound, C17H15BrO3S, the dihedral angle between the mean planes of the benzo-furan and 3-methyl-phenyl rings is 77.37?(5)°. In the crystal, mol-ecules are linked via pairs of Br?O [Br?O = 3.335?(2)?Å] contacts into inversion dimers. These dimers are further linked by C-H?O hydrogen bonds and ?-? inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid separation = 3.884?(3)?Å] into supra-molecular chains running along the a-axis direction.

| S-EPMC4011232 | biostudies-literature

5-Bromo-2,7-dimethyl-3-(4-methyl-phenyl-sulfon-yl)-1-benzo-furan.

Project description:In the title compound, C17H15BrO3S, the dihedral angle between the mean planes of the benzo-furan and 4-methyl-phenyl rings is 76.43?(5)°. In the crystal, mol-ecules are linked via pairs of C-H?O hydrogen bonds into inversion dimers that are further linked by Br?Br [3.6517?(4)?Å] contacts about inversion centers into supra-molecular sheets that lie parallel to (111).

| S-EPMC4011263 | biostudies-literature

5-Cyclo-hexyl-3-(3-fluoro-phenyl-sulfin-yl)-2-methyl-1-benzo-furan.

Project description:In the title compound, C21H21FO2S, the cyclo-hexyl ring adopts a chair conformation. The 3-fluoro-phenyl ring makes a dihedral angle of 83.16 (4)° with the mean plane [r.m.s. deviation = 0.005 (1) Å] of the benzo-furan ring system. In the crystal, mol-ecules are linked by pairs of C-H⋯π inter-actions into inversion dimers, which are further packed into stacks along the a-axis direction by C-H⋯π inter-actions.

| S-EPMC3772463 | 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