Browse
Submit Data
Databases
API
Help

Dataset Information

34 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(4-Fluoro-phen-yl)-3-isopropyl-sulfinyl-5,6-methyl-enedi-oxy-1-benzofuran.

ABSTRACT: In the title compound, C(18)H(15)FO(4)S, the fluoro-benzene ring makes a dihedral angle of 4.3?(1)° 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 O atom of the sulfinyl group is disordered over two orientations, with site-occupancy factors of 0.940?(3) and 0.060?(3).

SUBMITTER: Seo PJ

PROVIDER: S-EPMC3239126 | biostudies-literature | 2011 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-(4-Fluoro-phen-yl)-3-isopropyl-sulfinyl-5,6-methyl-enedi-oxy-1-benzofuran.

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

Acta crystallographica. Section E, Structure reports online 20111130 Pt 12

In the title compound, C(18)H(15)FO(4)S, the fluoro-benzene ring makes a dihedral angle of 4.3 (1)° 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 O atom of the sulfinyl group is disordered over two orientations, with site-occupancy factors of 0.940 (3) and 0.060 (3). ...[more]

PMID: 22199974

Similar Datasets

2-(4-Fluoro-phen-yl)-5,6-methyl-enedi-oxy-3-methyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C(16)H(11)FO(4)S, the O atom and the methyl group of the methyl-sulfinyl substituent are located on opposite sides of the mean plane through the 5,6-(methyl-enedi-oxy)benzofuran fragment. The 4-fluoro-phenyl ring is rotated out of the 5,6-(methyl-enedi-oxy)benzofuran plane, making a dihedral angle of 29.90?(6)°. In the crystal structure, both inter-molecular C-H?O hydrogen bonds link the mol-ecules into centrosymmetric dimers. The combination of C-H?O hydrogen bonds result in chains running along [1].

| S-EPMC2983733 | biostudies-literature

3-Ethyl-sulfinyl-2-(4-fluoro-phen-yl)-5,6-methyl-enedi-oxy-1-benzofuran.

Project description:In the title compound, C(17)H(13)FO(4)S, the 4-fluoro-phenyl ring makes a dihedral angle of 4.92?(4)° with the plane of the 5,6-methyl-enedi-oxy-1-benzofuran fragment. In the crystal, mol-ecules are linked by weak inter-molecular C-H?O and C-H?F hydrogen bonds.

| S-EPMC2979611 | biostudies-literature

3-Ethyl-sulfinyl-2-(3-fluoro-phen-yl)-5,6-methyl-enedi-oxy-1-benzofuran.

Project description:In the title compound, C17H13FO4S, the 3-fluoro-phenyl ring makes a dihedral angle of 6.14 (5)° with the mean plane [r.m.s. deviation = 0.008 (1) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯F, C-H⋯O and C-H⋯π inter-actions, forming a three--dimensional network. The crystal structure also exhibits slipped π-π inter-actions between the 3-fluoro-phenyl rings of neighbouring mol-ecules [centroid-centroid distance = 3.769 (2) Å and slippage = 1.684 (2) Å].

| S-EPMC3588941 | biostudies-literature

2-(4-Fluoro-phen-yl)-5,6-methyl-enedi-oxy-3-phenyl-sulfinyl-1-benzofuran monohydrate.

Project description:In the title compound, C(21)H(13)FO(4)S·H(2)O, the dihedral angles between the mean plane of the benzofuran fragment (r.m.s. deviation = 0.005?Å) and the pendant 4-fluoro-phenyl and phenyl rings are 6.24?(7) and 83.39?(6)°, respectively. In the crystal, mol-ecules are linked by O-H?O and C-H?O hydrogen bonds.

| S-EPMC3275053 | biostudies-literature

2-(4-Bromo-phen-yl)-5,6-methyl-enedi-oxy-3-phenyl-sulfinyl-1-benzofuran benzene solvate.

Project description:In the title compound, C(21)H(13)BrO(4)S·C(6)H(6), the O atom and the phenyl group of the phenyl-sulfinyl substituent are located on opposite sides of the mean plane of the 5,6-methyl-enedioxy-benzofuran fragment; the phenyl ring is almost perpendicular to this plane [83.66?(6)°]. The 4-bromo-phenyl ring is rotated slightly out of the 5,6-methyl-enedioxy-benzo-furan plane, making a dihedral angle of 2.9?(1)°. The crystal structure is stabilized by inter-molecular C-H?O hydrogen bonds and inter-molecular C-H?? inter-actions. The crystal structure also exhibits ?-? inter-actions between the benzene ring and the 4-bromo-phenyl ring of an adjacent mol-ecule [centroid-centroid distance = 3.586?(3)?Å].

| S-EPMC2970418 | biostudies-literature

2-(4-Fluoro-phen-yl)-5-iodo-3-isopropyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C(17)H(14)FIO(2)S, the 4-fluoro-phenyl ring makes a dihedral angle of 18.88?(9)° with the mean plane of the benzofuran ring. In the crystal, pairs of inter-molecular I?O contacts [3.153?(2)?Å] link the mol-ecules into inversion dimers.

| S-EPMC3011574 | biostudies-literature

Isopropyl 2-(5-fluoro-3-methyl-sulfinyl-1-benzofuran-2-yl)acetate.

Project description:In the title compound, C(14)H(15)FO(4)S, the O atom and the methyl group of the methyl-sulfinyl substituent are located on opposite sides of the plane of the benzofuran fragment which is essentially planar with a mean deviation of 0.008?(1)?Å from its least-squares plane. The crystal structure stabilized by three different inter-molecular non-classical C-H?O hydrogen bonds. The crystal structure also exhibits aromatic ?-? inter-actions between the benzene rings of adjacent benzofuran ring systems [centroid-centroid distance = 3.688?(2)?Å].

| S-EPMC2970216 | biostudies-literature

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

Project description:In the title compound, C(15)H(10)F(2)O(2)S, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane through the benzofuran fragment. The 4-fluoro-phenyl ring is rotated out of the benzofuran plane by a dihedral angle of 28.09?(3)°. The crystal structure is stabilized by weak inter-molecular C-H?O and C-H?F hydrogen bonds.

| S-EPMC2971451 | biostudies-literature

5-Fluoro-2-(4-methyl-phen-yl)-3-methyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C16H13FO2S, the 4-methyl-phenyl ring makes a dihedral angle of 29.53 (4)° with the mean plane of the benzofuran fragment [r.m.s. deviation = 0.004 (1) Å]. In the crystal, mol-ecules are linked by pairs of weak C-H⋯O hydrogen bonds, forming inversion dimers that stack along the a axis.

| S-EPMC3588940 | biostudies-literature

5-(4-Fluoro-phen-yl)-2-methyl-3-methyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C(16)H(13)FO(2)S, the 4-fluoro-phenyl ring makes a dihedral angle of 38.75 (8)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC3200607 | 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