Browse
Submit Data
Databases
API
Help

Dataset Information

10 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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?? and ?-? inter-actions, leading to the formation of sheets parallel to the ac plane.

SUBMITTER: Stenfors BA

PROVIDER: S-EPMC7057365 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Stenfors Brock A BA Staples Richard J RJ Biros Shannon M SM Ngassa Felix N FN

Acta crystallographica. Section E, Crystallographic communications 20200228 Pt 3

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 hy ...[more]

PMID: 32148893

Similar Datasets

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

Project description: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.

| S-EPMC4459310 | 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

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

Project description:In the title compound, C16H17NO2S, the heterocyclic ring adopts a half-chair conformation and the bond-angle sum at the N atom is 354.6°. The dihedral angle between the planes of the aromatic rings is 74.15 (10)°. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds, generating C(8) and C(4) chains propagating along [100] and [010], respectively, which together generate (001) sheets.

| S-EPMC4438803 | biostudies-literature

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 ethyl 2-phenyl-9-phenyl-sulfonyl-9H-carbazole-3-carboxyl-ate.

Project description:In the title compound, C27H21NO4S, the dihedral angles between the carbazole ring system (r.m.s. deviation = 0.015 Å) and the sulfur-bonded and directly linked benzene rings are 79.98 (11) and 53.51 (18)°, respectively. The benzene rings subtend a dihedral angle of 48.4 (2)°. The ethyl side chain of the ester group has an extended conformation [C-O-C-C = -172.3 (3)°]. In the crystal, inversion dimers linked by pairs of weak C-H⋯O hydrogen bonds generate R 2 (2)(22) loops. The dimers are linked by weak C-H⋯π and π-π [centroid-to-centroid distances ranging from 3.5042 (14) to 3.888 (2) Å] inter-actions, thereby forming a three-dimensional supra-molecular network.

| S-EPMC4647343 | biostudies-literature

Crystal structure of 1,3-dimethyl-3-phenyl-pyrrolidine-2,5-dione: a clinically used anti-convulsant.

Project description:In the title compound, C12H13NO2, the five-membered ring has an envelope conformation; the disubstituted C atom lies out of the mean plane through the four other ring atoms (r.m.s. deviation = 0.0038 Å) by 0.1877 (18) Å. The plane of the phenyl substituent is practically perpendicular to that of the planar part of the five-membered ring, with a dihedral angle of 87.01 (5)°. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds, forming inversion dimers. The dimers are linked by further C-H⋯O hydrogen bonds, as well as carbon-yl-carbonyl attractive inter-actions [O⋯C = 3.2879 (19) Å], forming a three-dimensional framework structure.

| S-EPMC4186160 | 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 4-{[(naphthalen-2-yl)sulfonyl-amino]-meth-yl}cyclo-hexa-necarb-oxy-lic acid.

Project description:The title compound, C18H21NO4S, is a new sulfonamide derivative of tranexamic acid. In the crystal, mol-ecules form inversion dimers via O-H⋯O hydrogen bonds involving the carb-oxy-lic acid groups. Hydrogen bonding between the sulfonamide N-H group and the carb-oxy-lic acid O atom assembles the dimers into thick layers parallel to (100). The naphthalene groups of adjacent layers are arranged in a herring-bone motif. There are C-H⋯π inter-actions between the naphthalene rings of neighbouring layers.

| S-EPMC4350692 | 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

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