Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Seo PJ

PROVIDER: S-EPMC3275053 | biostudies-literature | 2012 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

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

Acta crystallographica. Section E, Structure reports online 20120114 Pt 2

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. ...[more]

PMID: 22346998

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)-3-isopropyl-sulfinyl-5,6-methyl-enedi-oxy-1-benzofuran.

Project description: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).

| S-EPMC3239126 | 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-Methyl-5,6-methyl-enedi-oxy-3-phenyl-sulfonyl-1-benzofuran.

Project description:The title compound, C(16)H(12)O(5)S, was prepared by oxidation of 2-methyl-5,6-methyl-ene-di-oxy-3-phenyl-sulfanyl-1-benzo-furan with 3-chloro-peroxy-benzoic acid. The phenyl ring makes a dihedral angle of 83.64 (4)° with the mean plane of the 5,6-(methyl-ene-di-oxy)-benzo-furan fragment. The crystal structure is stabilized by C-H⋯π inter-actions between a benzene H atom of the 5,6-(methyl-ene-di-oxy)-benzo-furan unit and the phenyl ring of the phenyl-sulfonyl substituent. Additionally, the crystal structure exhibits inter- and intra-molecular C-H⋯O inter-actions.

| S-EPMC2961259 | biostudies-literature

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

Project description:In the title mol-ecule, C(21)H(15)FO(2)S, the O atom and the methyl group of the methyl-sulfinyl substituent are situated on the opposite sides of the plane through the benzofuran fragment. The benzofuran ring plane makes dihedral angles of 28.63?(6) and 31.55?(5)° with the 4-fluoro-phenyl and phenyl rings, respectively. Weak C-H?F and C-H?O hydrogen bonds and inter-molecular C-H?? inter-actions are present in the crystal structure. The title crystal was refined as an inversion twin with a 0.39?(7):0.61?(7) domain ratio.

| S-EPMC2979132 | biostudies-literature

5-Fluoro-3-methyl-sulfinyl-2-phenyl-1-benzofuran.

Project description:In the title compound, C(15)H(11)FO(2)S, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran fragment. The 2-phenyl ring is rotated out of the benzofuran plane, making a dihedral angle of 32.1?(2)°. The crystal structure is stabilized by aromatic ?-? inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.690?(5)?Å]. In addition, the crystal structure exhibits inter-molecular C-H?O and C-H?F inter-actions.

| S-EPMC2977333 | 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

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