Crystal structure of 3,5-dimethylphenyl 2-nitrobenzenesulfonate

Crystal structure of 3,5-dimethylphenyl 2-nitrobenzenesulfonate

The title compound, C14H13NO5S, was synthesized via a nucleophilic substitution reaction between 3,5-dimethylphenol and 2-nitrobenzenesulfonyl 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)...

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Bibliographic Details
Main Authors: Tsvetelina P. Atanasova, Sean Riley, Shannon M. Biros, Richard J. Staples, Felix N. Ngassa
Format: Article
Language:English
Published: International Union of Crystallography 2015-09-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
nitrobenzenesulfonate
N(nitro)...O interactions
C—H...O interactions
π–π interactions
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989015015078
Description
Summary:The title compound, C14H13NO5S, was synthesized via a nucleophilic substitution reaction between 3,5-dimethylphenol and 2-nitrobenzenesulfonyl 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 molecules form centrosymmetric dimers via π–π stacking interactions between 3,5-dimethylphenyl groups (centroid–centroid distance = 3.709 Å). An intermolecular S=O...N interaction 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 interactions.
ISSN:2056-9890

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