Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-(4-Fluoro-phenyl-sulfin-yl)-2,4,6-trimethyl-1-benzofuran.

ABSTRACT: In the title compound, 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 plane of the benzofuran; the 4-fluoro-phenyl ring is almost perpendicular to this plane, making a dihedral angle of 88.99?(4)°. The crystal structure exhibits inter-molecular C-H?O hydrogen bonds and C-H?? inter-actions between the methyl H atom and the 4-fluoro-phenyl ring.

SUBMITTER: Choi HD

PROVIDER: S-EPMC2983614 | biostudies-literature | 2010 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-(4-Fluoro-phenyl-sulfin-yl)-2,4,6-trimethyl-1-benzofuran.

Choi Hong Dae HD Seo Pil Ja PJ Son Byeng Wha BW Lee Uk U

Acta crystallographica. Section E, Structure reports online 20100213 Pt 3

In the title compound, 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 plane of the benzofuran; the 4-fluoro-phenyl ring is almost perpendicular to this plane, making a dihedral angle of 88.99 (4)°. The crystal structure exhibits inter-molecular C-H⋯O hydrogen bonds and C-H⋯π inter-actions between the methyl H atom and the 4-fluoro-phenyl ring. ...[more]

PMID: 21580351

Similar Datasets

3-(3-Fluoro-phenyl-sulfin-yl)-2,4,6-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 78.38 (4)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯O and C-H⋯π inter-actions. The crystal structure also exhibits a slipped π-π inter-action between the furan and benzene rings of neighbouring mol-ecules [centroid-centroid distances = 3.628 (2) Å, inter-planar distance = 3.417 (2) Å and slippage = 1.219 (2) Å].

| S-EPMC3247498 | biostudies-literature

5-Bromo-3-(4-fluoro-phenyl-sulfin-yl)-2,4,6-trimethyl-1-benzofuran.

Project description:In the title mol-ecule, C(17)H(14)BrFO(2)S, the 4-fluoro-phenyl ring makes a dihedral angle of 75.92 (5)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak inter-molecular C-H⋯O hydrogen bonds and aromatic π-π inter-actions between the benzene and the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.556 (1) Å].

| S-EPMC3051696 | biostudies-literature

3-(4-Chloro-phenyl-sulfin-yl)-2,4,6-trimethyl-1-benzofuran.

Project description:In the title mol-ecule, C(17)H(15)ClO(2)S, the 4-chloro-phenyl ring is oriented approximately perpendicular to the mean plane of the benzofuran ring [dihedral angle = 88.98?(4)°]. In the crystal, mol-ecules are linked through weak inter-molecular C-H?O and C-H?? inter-actions, forming right-hand pseudo-helices along the a axis.

| S-EPMC3009119 | biostudies-literature

3-(4-Bromo-phenyl-sulfin-yl)-2,4,6-trimethyl-1-benzofuran.

Project description:In the title compound, C(17)H(15)BrO(2)S, the 4-bromo-phenyl ring makes a dihedral angle of 87.12?(6)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H?O and C-H?? inter-actions.

| S-EPMC3275211 | biostudies-literature

3-(3-Chloro-phenyl-sulfin-yl)-2,4,6-trimethyl-1-benzofuran.

Project description:In the title compound, C(17)H(15)ClO(2)S, the 3-chloro-phenyl ring makes a dihedral angle of 71.46?(4)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds and a slipped ?-? inter-action between the 3-chloro-phenyl rings of adjacent mol-ecules [centroid-centroid distance = 3.630?(2)?Å, inter-planar distance = 3.375?(2)?Å and slippage = 1.337?(2)?Å].

| S-EPMC3275052 | 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

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 π-π 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-Bromo-phenyl-sulfin-yl)-2,5,7-trimethyl-1-benzofuran.

Project description:In the title compound, C(17)H(15)BrO(2)S, the 4-bromo-phenyl ring makes a dihedral angle of 87.78?(5)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds, and by weak inter-molecular C-S?? [3.399?(2)?Å] and C-Br?? [3.797?(2) and 3.757?(2)?Å] inter-actions.

| S-EPMC3275230 | biostudies-literature

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

Project description:In the title compound, C(17)H(15)ClO(2)S, the 3-chloro-phenyl ring makes a dihedral angle of 84.48 (4)° with the mean plane [r.m.s. deviation = 0.004 (1) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯O, C-H⋯π and C-S⋯π [3.414 (2) Å] inter-actions. The crystal structure also exhibits weak π-π inter-actions between the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.826 (2), inter-planar distance = 3.447 (2) and slippage = 1.660 (2) Å].

| S-EPMC3343924 | biostudies-literature

Crystal structure of 5-chloro-3-(4-fluoro-phenyl-sulfin-yl)-2,4,6-trimethyl-1-benzo-furan.

Project description:In the title compound, C17H14ClFO2S, the dihedral angle between the mean planes of the benzo-furan ring system [maximum deviation = 0.037?(2)?Å] and the 4-fluoro-benzene ring is 71.92?(5)°. An intra-molecular C-H?O hydrogen bond occurs. In the crystal, mol-ecules are linked by ?-? stacking between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.7103?(10)?Å]. These mol-ecules are further linked by C-S?? [S?centroid = 3.570?(1)?Å] and C-H?O inter-actions, resulting in a three-dimensional supra-molecular network.

| S-EPMC4257165 | 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