Unknown

Dataset Information

0

Crystal structure of 3,5-di-methyl-phenyl 2-nitro-benzene-sulfonate.

ABSTRACT: The title compound, C14H13NO5S, was synthesized via a nucleophilic substitution reaction between 3,5-di-methyl-phenol and 2-nitro-benzene-sulfonyl chloride. The aromatic rings attached to the SO3 group are oriented in a gauche fashion around the ester S-O bond, with a C-S-O-C torsion angle of 84.68?(11)°. The mol-ecules form centrosymmetric dimers via ?-? stacking inter-actions between 3,5-di-methyl-phenyl groups (centroid-centroid distance = 3.709?Å). An inter-molecular S=O?N inter-action between the sulfonyl and nitro groups, with an O?N distance of 2.9840?(18)?Å, organizes the dimers into columns extending along [011]. These columns are further assembled into (111) layers through C-H?O inter-actions.

SUBMITTER: Atanasova TP 

PROVIDER: S-EPMC4555383 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature

Json Xml
altmetric image

Publications

Crystal structure of 3,5-di-methyl-phenyl 2-nitro-benzene-sulfonate.

Atanasova Tsvetelina P TP   Riley Sean S   Biros Shannon M SM   Staples Richard J RJ   Ngassa Felix N FN  

Acta crystallographica. Section E, Crystallographic communications 20150822 Pt 9

The title compound, C14H13NO5S, was synthesized via a nucleophilic substitution reaction between 3,5-di-methyl-phenol and 2-nitro-benzene-sulfonyl chloride. The aromatic rings attached to the SO3 group are oriented in a gauche fashion around the ester S-O bond, with a C-S-O-C torsion angle of 84.68 (11)°. The mol-ecules form centrosymmetric dimers via π-π stacking inter-actions between 3,5-di-methyl-phenyl groups (centroid-centroid distance = 3.709 Å). An inter-molecular S=O⋯N inter-action betwe  ...[more]

Similar Datasets

Unknown Crystal structure of 2,4-di-nitro-phenyl 4-methyl-benzene-sulfonate: a new polymorph.
| S-EPMC4555369 | biostudies-literature
Unknown 3-Fluoro-4-nitro-phenyl 4-methyl-benzene-sulfonate.
| S-EPMC3099963 | biostudies-literature
Unknown 2-[(Di-methyl-phenyl-phosphanyl-idene)aza-nium-yl]-5-methyl-benzene-sulfonate benzene monosolvate.
| S-EPMC3685103 | biostudies-literature
Unknown Crystal structures of isomeric 3,5-di-chloro-N-(2,3-di-methyl-phen-yl)benzene-sulfonamide, 3,5-di-chloro-N-(2,6-di-methyl-phen-yl)benzene-sulfonamide and 3,5-di-chloro-N-(3,5-di-methyl-phen-yl)benzene-sulfonamide.
| S-EPMC5418781 | biostudies-literature
Unknown 2,4-Di-tert-butyl-6-[1-(3,5-di-tert-butyl-2-hydroxy-phen-yl)eth-yl]phenyl 4-methyl-benzene-sulfonate.
| S-EPMC2968069 | biostudies-literature
Unknown Crystal structure and Hirshfeld surface analysis of 2,4-di-amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl-benzene-sulfonate.
| S-EPMC6072993 | biostudies-literature
Unknown Crystal structure of phenyl N-(3,5-di-methyl-phenyl)carbamate.
| S-EPMC5458307 | biostudies-other
Unknown Crystal structures of 4-chloro-phenyl N-(3,5-di-nitro-phen-yl)carbamate and phenyl N-(3,5-di-nitro-phen-yl)carbamate.
| S-EPMC4518992 | biostudies-literature
Unknown Crystal structure of ebastinium 3,5-di-nitro-benzoate.
| S-EPMC5730306 | biostudies-literature
Unknown Crystal structure of phenyl 2,4,5-tri-chloro-benzene-sulfonate.
| S-EPMC4908567 | biostudies-literature