Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 5-iodo-2-methyl-3-[(4-methyl-phenyl)-sulfon-yl]-1-benzo-furan.

ABSTRACT: In the title compound, C16H13IO3S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.015?(2)?Å] and the 4-methyl-phenyl ring is 70.35?(5)°. In the crystal, mol-ecules are linked by pairs of ?-? inter-actions between the furan and benzene rings, with centroid-centroid distances of 3.667?(3) and 3.701?(3)?Å. The mol-ecules stack along the a-axis direction. In addition, pairs of C-H?O hydrogen bonds between inversion-related dimers [which generate R 2 (2)(10) loops] and a short I?I [3.7534?(3)?Å] contact are observed.

SUBMITTER: Choi HD

PROVIDER: S-EPMC4186123 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 5-iodo-2-methyl-3-[(4-methyl-phenyl)-sulfon-yl]-1-benzo-furan.

Choi Hong Dae HD Lee Uk U

Acta crystallographica. Section E, Structure reports online 20140820 Pt 9

In the title compound, C16H13IO3S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.015 (2) Å] and the 4-methyl-phenyl ring is 70.35 (5)°. In the crystal, mol-ecules are linked by pairs of π-π inter-actions between the furan and benzene rings, with centroid-centroid distances of 3.667 (3) and 3.701 (3) Å. The mol-ecules stack along the a-axis direction. In addition, pairs of C-H⋯O hydrogen bonds between inversion-related dimers [which generate R 2 (2)(10 ...[more]

PMID: 25309207

Similar Datasets

Crystal structure of 2,5-dimethyl-3-(3-methyl-phenyl-sulfon-yl)-1-benzo-furan.

Project description:In the title compound, C17H16O3S, the dihedral angle between the plane of the benzo-furan ring system [r.m.s. deviation = 0.010 (1) Å] and that of the 3-methyl-phenyl ring is 79.09 (5)°. Intra-molecular C-H⋯O hydrogen bonds are observed. In the crystal, mol-ecules are connected into a chain along the c-axis direction by two different pairs of inversion-generated inter-actions: C-H⋯π hydrogen bonds between the methyl groups and the benzene rings of the 3-methyl-phenyl fragments and π-π inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.673 (2) Å].

| S-EPMC4186096 | biostudies-literature

Crystal structure of 5-chloro-2,7-dimethyl-3-[(4-methyl-phenyl)-sulfon-yl]-1-benzo-furan.

Project description:In the title compound, C17H15ClO3S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.008 Å] and the 4-methyl-phenyl ring is 77.29 (4)°. In the crystal, mol-ecules are linked by π-π inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.847 (2) Å] and between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.743 (2) Å]. The mol-ecules are stacked along the a-axis direction. In addition, pairs of C-H⋯O hydrogen bonds are observed between inversion-related dimers: these generate R 2 (2)(12) loops.

| S-EPMC4186162 | biostudies-literature

Crystal structure of 2,5-dimethyl-3-(2-methyl-phenyl-sulfon-yl)-1-benzo-furan.

Project description:The title compound, C17H16O3S, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. The dihedral angle between the benzo-furan ring system [r.m.s. deviation of 0.013?(1) for A and 0.009?(1)?Å for B] and the 2-methyl-phenyl ring is 83.88?(5) for A and 86.94?(5)° for B. In the crystal, the B mol-ecules are linked into a chain along the b-axis direction by C-H?O hydrogen bonds. The A mol-ecules are connected on either side of this chain by further C-H?O hydrogen bonds. These chains are linked via C-H?? inter-actions, forming sheets parallel to (100). There are also very weak ?-? inter-actions present [centroid-centroid distance = 3.925?(11)?Å] involvingthe 2-methyl-phenyl rings of neighbouring A and B mol-ecules.

| S-EPMC4257330 | biostudies-other

Crystal structure of 3-(2-bromo-phenyl-sulfon-yl)-2,5,7-trimethyl-1-benzo-furan.

Project description:In the title compound, C17H15BrO3S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.016?(2)?Å] and the 2-bromo-phenyl ring is 82.93?(6)°. In the crystal, mol-ecules are linked via pairs of C-H?? hydrogen bonds and ?-? inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.881?(2)?Å] into inversion-related dimers along the b-axis direction. These dimers are further linked by short Br?O [3.185?(2)?Å] contacts.

| S-EPMC4257325 | biostudies-literature

Crystal structure of 3-(4-bromo-phenyl-sulfon-yl)-2,5,6-trimethyl-1-benzo-furan.

Project description:In the title compound, C17H15BrO3S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.015 (2) Å] and the 4-bromo-phenyl ring is 89.29 (6)°. In the crystal, mol-ecules are linked into a chain along the b-axis direction by C-H⋯π hydrogen bonds and C-Br⋯π [3.626 (1) Å] inter-actions.

| S-EPMC4257238 | biostudies-literature

2,5-Dimethyl-3-(4-methyl-phenyl-sulfon-yl)-1-benzo-furan.

Project description:In the title compound, C17H16O3S, the dihedral angle between the 4-methyl-phenyl ring and the mean plane [r.m.s. deviation = 0.011?(1)?Å] of the benzo-furan ring system is 71.47?(5)°. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds, and by slipped ?-? inter-actions between the benzo-furan ring systems of neighbouring mol-ecules [centroid-centroid distances = 3.638?(2) and 3.766?(2)?Å, inter-planar distances = 3.564?(2) and 3.454?(2)?Å, and slippages = 0.730?(2) and 1.501?(2)?Å], forming a three-dimensional network.

| S-EPMC3648333 | biostudies-literature

5-Fluoro-2-methyl-3-(3-methyl-phenyl-sulfon-yl)-1-benzo-furan.

Project description:In the title compound, C16H13FO3S, the dihedral angle between the mean planes of the benzo-furan ring system and the 3-methyl-phenyl ring is 80.96 (4)°. In the crystal, mol-ecules are linked via pairs of π-π inter-actions between furan and benzene rings, with centroid-centroid distances of 3.758 (1) and 3.771 (1) Å. A similar inter-action is found between furan rings, with a centroid-centroid distance of 3.661 (1) Å between neighbouring mol-ecules. The mol-ecules stack along the a-axis direction. In addition, C-H⋯O and C-H⋯π hydrogen bonds are observed between inversion-related dimers.

| S-EPMC3998627 | biostudies-literature

5-Chloro-2-methyl-3-(4-methyl-phenyl-sulfon-yl)-1-benzo-furan.

Project description:The title compound, C16H13ClO3S, crystallized with two independent mol-ecules in the asymmetric unit. The 4-methyl-phenyl rings make dihedral angles of 75.15 (4)° and 72.18 (4)° with the planes of the benzo-furan ring systems in the two mol-ecules. In the crystal, mol-ecules are linked by weak C-H⋯O and C-H⋯π inter-actions, forming a three-dimensional network.

| S-EPMC3772482 | biostudies-literature

5-Cyclo-pentyl-2-methyl-3-(4-methyl-phenyl-sulfon-yl)-1-benzo-furan.

Project description:In the title compound, C21H22O3S, the cyclo-pentyl ring adopts a twist conformation. The dihedral angle between the mean planes of the benzo-furan and 4-methyl-phenyl rings is 72.38?(6)°. In the crystal, mol-ecules are linked by C-H?O and C-H?? inter-actions, forming a three-dimensional supra-molecular network.

| S-EPMC4011272 | biostudies-literature

5-Cyclo-pentyl-2-methyl-3-(3-methyl-phenyl-sulfon-yl)-1-benzo-furan.

Project description:In the title compound, C21H22O3S, the five-membered ring adopts an envelope conformation with the ipso atom deviating by 0.596 (2) Å from the plane through the rest of the ring atoms. The dihedral angle between the mean planes of the benzo-furan and m-tolyl moieties is 78.4 (1)°. In the crystal, mol-ecules related by a glide plane are linked via C-H⋯O hydrogen bonds into chains along the a-axis direction. These chains are in turn connected by C-H⋯π inter-actions into layers parallel to the ac plane.

| S-EPMC3998559 | 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