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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

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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

{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.

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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-?C)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.

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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?? and ?-? [centroid-to-centroid distances = 3.549?(2) and 3.743?(3)?Å] inter-actions, forming a three-dimensional network.

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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 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

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.

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Methyl 4-methyl-sulfonyl-2-nitro-benzoate.

Project description:The title compound, C(9)H(9)NO(6)S, was prepared by the reaction of methanol and thionyl chloride with 4-methyl-sulfonyl-2-nitro-benzoic acid under mild conditions. The dihedral angle between the nitro group and benzene ring is 21.33?(19)° and that between the carboxyl-ate group and the benzene ring is 72.09?(17)°. The crystal structure is stabilized by weak inter-molecular bifurcated C-H?O inter-actions occurring in the (100) plane.

| S-EPMC3006783 | biostudies-literature

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