Browse
Submit Data
Databases
API
Help

Dataset Information

32 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Choi HD

PROVIDER: S-EPMC3884427 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Choi Hong Dae HD Seo Pil Ja PJ Lee Uk U

Acta crystallographica. Section E, Structure reports online 20130821 Pt 9

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 ...[more]

PMID: 24427078

Similar Datasets

5-Cyclo-hexyl-3-ethyl-sulfinyl-2-(3-fluoro-phen-yl)-1-benzo-furan.

Project description:In the title compound, C22H23FO2S, the cyclo-hexyl ring adopts a chair conformation. The dihedral angle between the mean plane [r.m.s. deviation = 0.013?(2)?Å] of the benzo-furan ring system and the mean plane [r.m.s. deviation = 0.009?(2)?Å] of the 3-fluoro-phenyl ring is 24.80?(4)°. In the crystal, mol-ecules are connected by C-H?O hydrogen bonds, forming chains along [10-1]. These chains are linked via C-H?F hydrogen bonds, forming a three-dimensional structure. There are also inter-planar inter-actions present involving the furan ring of the benzo-furan ring system and the 3-fluoro-phenyl ring [centroid-centroid distance = 3.728?(2)?Å].

| S-EPMC3884386 | biostudies-literature

5-Cyclo-hexyl-2-(2-fluoro-phen-yl)-3-methyl-sulfinyl-1-benzo-furan.

Project description:In the title compound, C21H21FO2S, the cyclo-hexyl ring adopts a chair conformation. The 2-fluoro-benzene ring makes a dihedral angle of 38.68?(6)° with the mean plane [r.m.s. deviation = 0.018?(2)?Å] of the benzo-furan fragment. In the crystal, mol-ecules are linked by pairs of C-H?O hydrogen bonds into dimers, which are further packed into stacks along the c axis by C-H?O hydrogen bonds. In addition, the stacked mol-ecules exhibit S?O contacts [3.1733?(13)?Å] involving the sulfinyl groups. The F atom is disordered over two positions, with site-occupancy factors of 0.961?(3) and 0.039?(3).

| S-EPMC3685044 | biostudies-literature

3-Ethyl-sulfinyl-2-(3-fluoro-phen-yl)-5-phenyl-1-benzo-furan.

Project description:In the title compound, C22H17FO2S, the dihedral angles between the mean plane [r.m.s. deviation = 0.005?(1)?Å] of the benzo-furan ring system and the pendant 3-fluoro-phenyl and phenyl rings are 23.92?(5) and 32.44?(5)°, respectively. In the crystal, mol-ecules are linked by two weak C-H?O(sulfin-yl) hydrogen bonds and a C-H?? inter-action, forming a sheet, which lies in the ab plane. A ?-? inter-action between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.976?(2)?Å] links the mol-ecules into inversion dimers and connects adjacent sheets, resulting in a three-dimensional network.

| S-EPMC3770370 | biostudies-literature

5-Fluoro-2-(4-fluoro-phen-yl)-7-methyl-3-phenyl-sulfinyl-1-benzo-furan.

Project description:In the title compound, C21H14F2O2S, the dihedral angles between the mean plane [r.m.s. deviation = 0.007?(2)?Å] of the benzo-furan ring system and the pendant 4-fluoro-phenyl and phenyl rings are 5.93?(9) and 80.23?(5)°, respectively. In the crystal, mol-ecules are linked by weak C-H?O and C-H?? inter-actions, forming a three-dimensional network.

| S-EPMC3770441 | biostudies-literature

5-Cyclo-hexyl-3-(2-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 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].

| S-EPMC3685051 | 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

5-Bromo-2-(4-fluoro-phen-yl)-7-methyl-3-phenyl-sulfinyl-1-benzo-furan.

Project description:In the title compound, C21H14BrFO2S, the dihedral angles between the mean plane [r.m.s. deviation = 0.005?(1)?Å] of the benzo-furan ring system and the pendant 4-fluoro-phenyl and phenyl rings are 1.50?(8) and 81.47?(6)°, respectively. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds into supra-molecular chains running along the a-axis direction. A short S?O contact [2.9623?(13)?Å] involving the sulfinyl groups is observed between inversion-related chains.

| S-EPMC3770401 | biostudies-literature

2-(4-Fluoro-phen-yl)-5-iodo-7-methyl-3-phenyl-sulfinyl-1-benzo-furan.

Project description:In the title compound, C21H14FIO2S, the dihedral angles between the mean plane [r.m.s. deviation = 0.007 (1) Å] of the benzo-furan fragment and the pendant 4-fluoro-phenyl and phenyl rings are 3.66 (7) and 82.37 (6)°, respectively. In the crystal, mol-ecules are linked by pairs of C-H⋯I hydrogen bonds into centrosymmetric dimers, which are further packed into stacks along the b axis by C-H⋯O hydrogen bonds. In addition, the stacked mol-ecules exhibit inversion-related S⋯O contacts [2.9627 (14) Å] involving the sulfinyl groups.

| S-EPMC3684910 | biostudies-literature

5-Fluoro-2-(2-fluoro-phen-yl)-3-methyl-sulfinyl-1-benzo-furan.

Project description:In the title compound, C15H10F2O2S, the dihedral angle between the plane of the benzo-furan ring system (r.m.s. deviation = 0.015?Å) and that of the 2-fluoro-phenyl ring is 28.53?(6)°. In the crystal, mol-ecules are linked by C-H?O and C-H?F hydrogen bonds, and by ?-? inter-actions between the furan and benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.625?(2)?Å], forming a three-dimensional network.

| S-EPMC4120583 | biostudies-literature

5-Cyclo-hexyl-2-(4-fluoro-phen-yl)-3-methyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C(21)H(21)FO(2)S, the cyclo-hexyl ring adopts a classic chair conformation. The 4-fluoro-phenyl ring makes a dihedral angle of 31.05?(6)° 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?? inter-actions.

| S-EPMC3051523 | 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