Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of p-toluene-sulfonyl-methyl isocyanide.

ABSTRACT: The mol-ecule of the commercially available title compound, C9H9NO2S, has crystallographically imposed mirror symmetry, the mirror plane passing through the isocyanide group and the para-C atoms, the methyl C atom and the S atom of the methyl 4-tolyl sulfone moiety. In the crystal, C-H?O hydrogen-bond inter-actions link the mol-ecules into chains running parallel to the b axis.

SUBMITTER: Bano H

PROVIDER: S-EPMC4459310 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of p-toluene-sulfonyl-methyl isocyanide.

Bano Huma H Yousuf Sammer S

Acta crystallographica. Section E, Crystallographic communications 20150520 Pt 6

The mol-ecule of the commercially available title compound, C9H9NO2S, has crystallographically imposed mirror symmetry, the mirror plane passing through the isocyanide group and the para-C atoms, the methyl C atom and the S atom of the methyl 4-tolyl sulfone moiety. In the crystal, C-H⋯O hydrogen-bond inter-actions link the mol-ecules into chains running parallel to the b axis. ...[more]

PMID: 26090196

Similar Datasets

Crystal structure of 1-bromo-4-methane-sulfonyl-2,3-di-methyl-benzene.

Project description:The title compound, C9H11BrO2S, is an important inter-mediate in the synthesis of the herbicide Topramezone. In the crystal, there are weak inter-molecular Br⋯O inter-actions of 3.286 (4) Å. The dihedral angle between the plane of the benzene ring and that defined by the O-S-O atoms of the methane-sulfonyl group is 49.06 (3)°.

| S-EPMC4719929 | biostudies-literature

Crystal structure of hepta-kis-(2,6-di-methyl-phenyl isocyanide-κC)vanadium(I) iodide.

Project description:The title salt, [V(C9H9N)7](+)I(-) or [V(CNX-yl)7](+)I(-) (Xyl is 2,6-di-methyl-phen-yl), crystallized from tetra-hydro-furan at low temperatures after reacting (Et4N)(+)[V(CO)6](-), excess of CNXyl and iodine. The complex cation and the two crystallographically different iodide anions, each located on a different glide plane, are well separated in the crystal structure. The V(CN)7 core of the cation has the form of a distorted monocapped trigonal prism. This compound is of inter-est as the first isolable homoleptic seven-coordinate vanadium analog of the 18-electron [V(CO)7](+) monocation.

| S-EPMC4438829 | biostudies-literature

{N,N'-Bis-[2-(di-phenyl-phosphan-yl)ethan-1-yl-idene]ethyl-enedi-amine}bromido-(p-toluene-sulfonyl-methyl isocyanide)iron(II) tetra-phenyl-borate.

Project description:In the title compound, [FeBr(C9H9NO2S)(C30H30N2P2)][B(C6H5)4], the Fe(II) ion is in a distorted octa-hedral CBrN2P2 coordination geometry with a P-Fe-P angle of 109.95 (3)°. The relative orientation of the p-toluene-sulfonyl-methyl isocyanide ligand is defined by the C-S-C-N torsion angle of 67.1 (2)°. In the crystal, pairs of weak C-H⋯O hydrogen bonds connect the cations into inversion dimers, forming R 2 (2)(8) rings.

| S-EPMC3998587 | biostudies-literature

Crystal structure of (E)-diethyl 2-[(1-phenyl-sulfonyl-1H-indol-3-yl)methyl-idene]succinate.

Project description:In the title compound, C23H23NO6S, the phenyl ring is perpendicular [dihedral angle = 89.34 (9)°] to the indole ring system. In the mol-ecule, the eth-oxy groups are each disordered over two sets of sites with occupancy ratios of 0.671 (6):0.329 (6) and 0.75 (3):0.25 (3). The mol-ecular conformation is consolidated by a weak C-H⋯O interaction, which generates an S(6) graph-set motif. The packing of the mol-ecules in the crystal structure features weak C-H⋯π inter-actions.

| S-EPMC4719962 | biostudies-literature

Crystal structure of (2-bromo-methyl-1-phenyl-sulfonyl-1H-indol-3-yl)(phen-yl)methanone.

Project description:In the title compound, C22H16BrNO3S, the phenyl rings make dihedral angles of 84.81 (16) and 61.67 (17)° with the indole ring system (r.m.s. deviation = 0.012 Å), while the phenyl rings are inclined to one another by 69.5 (2)°. The mol-ecular structure is stabilized by weak intra-molecular C-H⋯O hydrogen bonds. The sulfonyl S atom has a distorted tetra-hedral configuration. In the crystal, there are no significant inter-molecular inter-actions present.

| S-EPMC4384623 | biostudies-literature

Crystal structure of (E)-2-(4-meth-oxy-styr-yl)-3-methyl-1-phenyl-sulfonyl-1H-indole.

Project description:In the title compound, C24H21NO3S, the dihedral angles between the indole ring system (r.m.s. deviation = 0.030 Å) and the sulfur and ethyl-ene-bonded benzene rings are 80.2 (2) and 49.29 (15)°, respectively. The dihedral angle between the pendant benzene rings is 37.7 (2)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds and weak C-H⋯π and π-π [centroid-to-centroid distances = 3.549 (2) and 3.743 (3) Å] inter-actions, forming a three-dimensional network.

| S-EPMC4647445 | biostudies-literature

Crystal structure of 1-[(4-methylbenzene)sulfonyl]pyrrolidine.

Project description:The mol-ecular structure of the title compound, C11H15NO2S, features a sulfonamide group with S=O bond lengths of 1.4357 (16) and 1.4349 (16) Å, an S-N bond length of 1.625 (2) Å, and an S-C bond length of 1.770 (2) Å. When viewing the mol-ecule down the S-N bond, both N-C bonds of the pyrrolidine ring are oriented gauche to the S-C bond with torsion angles of -65.6 (2)° and 76.2 (2)°. The crystal structure features both intra- and inter-molecular C-H⋯O hydrogen bonds, as well as inter-molecular C-H⋯π and π-π inter-actions, leading to the formation of sheets parallel to the ac plane.

| S-EPMC7057365 | biostudies-literature

Deacetyl tenuazonic acid p-toluene-sulfonyl-hydrazone.

Project description:The title compound {systematic name: 4-methyl-N'-[(3E)-2-(1-methyl-prop-yl)-5-oxopyrrolidin-3-yl-idene]benzene-sulfono-hydrazide}, C(15)H(21)N(3)O(3)S, is the condensation product of deacetyl tenuazonic acid (DTA) and p-toluene-sulfonohydrazide. The crystal structure consists of chains along [100] linked by N-H⋯O hydrogen bonds.

| S-EPMC2972091 | biostudies-literature

Crystal structures of 2,6-di-bromo-4-methyl-benzo-nitrile and 2,6-di-bromo-4-methyl-phenyl isocyanide.

Project description:In the title crystals, C8H5Br2N, which are isomorphous, the steric bulk of the methyl group causes neighboring mol-ecules to become mutually inclined. This prevents the formation of planar or nearly planar sheets, which were observed in the tri-chloro and tri-bromo analogs. Instead of CN/NC?Br contacts, tetra-meric Br?Br contacts are observed. These contacts form tetra-gonally puckered sheets parallel to (001). The CN/NC and methyl groups are grouped at the peaks and troughs. Both mol-ecules lie across crystallographic mirror planes; thus, the methyl H atoms are disordered over two sets of sites with equal occupancy. The title nitrile is a redetermination. The refinement converged at R[F2 > 2?(F2)] = 0.020, whereas the original determination [Gleason & Britton, (1976 ?). Cryst. Struct. Commun.5, 229-232] had R = 0.112.

| S-EPMC5730251 | biostudies-literature

Crystal structure of 1-methane-sulfonyl-1,2,3,4-tetra-hydro-quinoline.

Project description:In the title compound, C10H13NO2S, the heterocyclic ring adopts a half-chair conformation and the bond-angle sum at the N atom is 347.9°. In the crystal, inversion dimers linked by pairs of C-H⋯O hydrogen bonds generate R 2 (2)(8) loops.

| S-EPMC4331909 | 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