Browse
Submit Data
Databases
API
Help

Dataset Information

27 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Choi HD

PROVIDER: S-EPMC3684911 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

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-(2-Bromo-phenyl-sulfin-yl)-2,5,7-trimethyl-1-benzo-furan.

Project description:In the title compound, C17H15BrO2S, both the benzo-furan and 2-bromo-phenyl rings are virtually planar, with r.m.s. deviations of 0.009?(2) and 0.006?(2)?Å, respectively. The dihedral angle between these mean planes is 89.31?(7)°. In the crystal, mol-ecules are linked via pairs of C-H?? inter-actions into inversion dimers. These dimers are further linked by C-H?? inter-actions into supra-molecular chains running along the b axis. In addition, C-S?? inter-actions, with an S-to-ring-centroid distance of 3.50?(2)?Å, are observed between inversion-related dimers.

| S-EPMC3793790 | 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-(4-Chloro-phenyl-sulfin-yl)-2,5,7-tri-methyl-1-benzofuran.

Project description:In the title compound, C(17)H(15)ClO(2)S, the O atom and the 4-chloro-phenyl group of the 4-chloro-phenyl-sulfinyl substituent are located on opposite sides of the plane through the benzofuran fragment; the 4-chloro-phenyl ring is approximately perpendicular to this plane [dihedral angle = 87.12 (3)°]. In the crystal structure, mol-ecules are linked through a weak inter-molecular C-H⋯O hydrogen bond, and by weak C-S⋯π [3.394 (2) Å] and C-Cl⋯π [3.800 (2) Å] inter-actions.

| S-EPMC3008089 | biostudies-literature

3-(2-Fluoro-phenyl-sulfon-yl)-2,5,7-trimethyl-1-benzo-furan.

Project description:In the title compound, C17H15FO3S, the dihedral angle between the mean planes of the benzo-furan and 2-fluoro-phenyl rings is 87.61?(4)?Å. In the crystal, mol-ecules are linked via pairs of C-H?? inter-actions into inversion-related dimers. These dimers are linked by C-H?O hydrogen bonds into supra-molecular chains running along the a-axis direction.

| S-EPMC4011256 | 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

3-(4-Chloro-phenyl-sulfin-yl)-2,4,7-tri-meth-yl-1-benzo-furan.

Project description:In the title compound, C17H15ClO2S, the dihedral angle between the mean plane [r.m.s. deviation = 0.020?(2)?Å] of the benzo-furan ring system and the mean plane [r.m.s. deviation = 0.011?(1)?Å] of the 4-chloro-phenyl ring is 72.68?(6)°. In the crystal, mol-ecules are linked via pairs of C-H?? inter-actions into inversion dimers. These dimers are further packed by C-H?O hydrogen bonds into supra-molecular chains running along the a-axis direction. In addition, the crystal structure also exhibits ?-? inter-actions between the 4-chloro-phenyl rings of adjacent mol-ecules [centroid-centroid distance = 4.094?(3)?Å, inter-planar distance = 3.648?(3)?Å and slippage = 1.656?(3)?Å].

| S-EPMC3884416 | biostudies-literature

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

Project description:In the title compound, C16H13BrO2S, the dihedral angle between the mean plane [r.m.s. deviation = 0.012 (1) Å] of the benzo-furan ring system and the 3-methyl-phenyl ring is 84.83 (4)°. In the crystal, mol-ecules are linked via pairs of Br⋯O [3.240 (1) Å] contacts, forming inversion dimers. These dimers are linked by C-H⋯π inter-actions, forming a three-dimensional network.

| S-EPMC3998384 | biostudies-literature

3-(3-Fluoro-phenyl-sulfin-yl)-2,5,7-trimethyl-1-benzofuran.

Project description:In the title compound, C(17)H(15)FO(2)S, the 3-fluoro-phenyl ring makes a dihedral angle of 86.89?(4)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak inter-molecular C-H?O hydrogen bonds. The crystal structure also exhibits a slipped ?-? inter-action between the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.719?(2)?Å, inter-planar distance = 3.475?(2)?Å and slippage = 1.325?Å].

| S-EPMC3120630 | biostudies-literature

3-(4-Fluoro-phenyl-sulfin-yl)-2,5,7-trimethyl-1-benzofuran.

Project description:In the title mol-ecule, C(17)H(15)FO(2)S, the O atom and the 4-fluoro-phenyl group of the 4-fluoro-phenyl-sulfinyl substituent lie on opposite sides of the benzofuran fragment. The mean planes of the benzofuran and 4-fluoro-phenyl fragments form a dihedral angle of 86.07 (4)°. In the crystal structure, weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers, which are further linked via inter-molecular C-H⋯π inter-actions.

| S-EPMC2979946 | 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