Browse
Submit Data
Databases
API
Help

Dataset Information

27 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: In the title compound, C21H21FO2S, the cyclo-hexyl ring adopts a chair conformation. The 2-fluoro-phenyl ring makes a dihedral angle of 88.47?(4)° with the mean plane [r.m.s. deviation = 0.013?(1)?Å] of the benzo-furan fragment. In the crystal, mol-ecules are linked by weak C-H?O and C-H?? inter-actions, forming chains propagating along [100]. The crystal structure also exhibits slipped ?-? inter-actions between the furan rings of neighboring mol-ecules [centroid-to-centroid distance = 3.397?(2)?Å, inter-planar distance = 3.346?(2)?Å and slippage = 0.586?(2)?Å].

SUBMITTER: Choi HD

PROVIDER: S-EPMC3685051 | biostudies-literature | 2013 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Choi Hong Dae HD Seo Pil Ja PJ Lee Uk U

Acta crystallographica. Section E, Structure reports online 20130515 Pt 6

In the title compound, C21H21FO2S, the cyclo-hexyl ring adopts a chair conformation. The 2-fluoro-phenyl ring makes a dihedral angle of 88.47 (4)° with the mean plane [r.m.s. deviation = 0.013 (1) Å] of the benzo-furan fragment. In the crystal, mol-ecules are linked by weak C-H⋯O and C-H⋯π inter-actions, forming chains propagating along [100]. The crystal structure also exhibits slipped π-π inter-actions between the furan rings of neighboring mol-ecules [centroid-to-centroid distance = 3.397 (2) ...[more]

PMID: 23795070

Similar Datasets

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

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

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?? inter-actions into inversion dimers, which are further packed into stacks along the a-axis direction by C-H?? inter-actions.

| S-EPMC3772463 | biostudies-other

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-(2-Fluoro-phenyl-sulfin-yl)-2,4,6-tri-methyl-1-benzo-furan.

Project description:In the title compound, C17H15FO2S, the 2-fluoro-phenyl ring makes a dihedral angle of 87.53?(5)° with the mean plane [r.m.s. deviation = 0.013?(1)?Å] of the benzo-furan fragment. In the crystal, mol-ecules are linked by weak C-H?F, C-H?O and C-H?? inter-actions, forming a three-dimensional network.

| S-EPMC3685128 | biostudies-literature

3-(4-Fluoro-phenyl-sulfin-yl)-2,4,5,6-tetra-methyl-1-benzo-furan.

Project description:In the title compound, C18H17FO2S, the dihedral angle between the plane of the benzo-furan ring system (r.m.s. deviation = 0.013?Å) and that of the 4-fluoro-phenyl ring is 74.30?(5)°. In the crystal, weak C-H?O and C-H?F hydrogen bonds link the mol-ecules into columns extending in direction [100].

| S-EPMC4120585 | biostudies-literature

3-(2-Fluoro-phenyl-sulfin-yl)-2,5,7-tri-methyl-1-benzo-furan.

Project description:In the title compound, C17H15FO2S, the benzo-furan ring system, being essentially planar, with an r.m.s. deviation from the least-squares plane of 0.009 (2) Å, makes a dihedral angle of 79.02 (5)° with the plane of the 2-fluoro-phenyl group. In the crystal, mol-ecules are linked by pairs of weak C-H⋯O hydrogen bonds into centrosymmetric dimers.

| S-EPMC3684911 | biostudies-literature

5-Cyclo-hexyl-3-(4-fluoro-phenyl-sulfin-yl)-2-methyl-1-benzofuran.

Project description:In the title compound, C(21)H(21)FO(2)S, the cyclo-hexyl ring adopts a chair conformation. The 4-fluoro-phenyl ring makes a dihedral angle of 83.55 (4)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked through weak inter-molecular C-H⋯O and C-H⋯π inter-actions. The crystal structure also exhibits aromatic π-π inter-actions between the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.541 (2) Å].

| S-EPMC3099981 | biostudies-literature

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-2-(4-fluoro-phen-yl)-3-phenyl-sulfinyl-1-benzo-furan.

Project description:The asymmetric unit of the title compound, C26H23FO2S, contains two independent mol-ecules (A and B), in both of which the cyclo-hexyl ring adopts a chair conformation. The benzo-furan ring systems, the 4-fluoro-phenyl and phenyl rings are essentially planar, with r.m.s. deviations of 0.008?(1), 0.002?(1) and 0.003?(1)?Å, respectively, for mol-ecule A, and 0.016?(1), 0.004?(1) and 0.002?(1)?Å, respectively, for mol-ecule B. The dihedral angles between the benzo-furan ring system and the pendant 4-fluoro-phenyl and phenyl rings are 12.3?(7) and 85.42?(4)°, respectively, for mol-ecule A, and 39.67?(6) and 72.17?(4)°, respectively, for mol-ecule B. In the crystal, mol-ecules are linked by weak C-H?O and C-H?? inter-actions, resulting in a three-dimensional network.

| S-EPMC3884427 | 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