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Crystal structure of 2,4-di-nitro-phenyl 4-methyl-benzene-sulfonate: a new polymorph.

ABSTRACT: The title compound, C13H10N2O7S, was synthesized via a nucleophilic substitution reaction between 2,4-di-nitro-phenol and p-toluene-sulfonyl chloride. This crystal structure is a polymorph of CSD entry WUVYUH [Vembu et al. (2003). Acta Cryst, E59, o378-380]. The aromatic substituents on the sulfonate group are oriented gauche to one another with a C-O-S-C torsion angle of -62.0 (3)°. The supra-molecular features that contribute to the crystal stability are offset π-π [centroid-centroid distance = 3.729 (2) Å] and multiple C-H⋯O inter-actions.

SUBMITTER: Cooley TA

PROVIDER: S-EPMC4555369 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature

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Crystal structure of 2,4-di-nitro-phenyl 4-methyl-benzene-sulfonate: a new polymorph.

Cooley Tyler A TA Riley Sean S Biros Shannon M SM Staples Richard J RJ Ngassa Felix N FN

Acta crystallographica. Section E, Crystallographic communications 20150826 Pt 9

The title compound, C13H10N2O7S, was synthesized via a nucleophilic substitution reaction between 2,4-di-nitro-phenol and p-toluene-sulfonyl chloride. This crystal structure is a polymorph of CSD entry WUVYUH [Vembu et al. (2003). Acta Cryst, E59, o378-380]. The aromatic substituents on the sulfonate group are oriented gauche to one another with a C-O-S-C torsion angle of -62.0 (3)°. The supra-molecular features that contribute to the crystal stability are offset π-π [centroid-centroid distance ...[more]

PMID: 26396855

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