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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

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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]

PMID: 26396844

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