title: 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 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 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.
authors.affiliation: Department of Chemistry, Grand Valley State University, 1 Campus Dr., Allendale, MI 49401, USA.
authors.forename: Tsvetelina P
authors.initials: TP
authors.lastname: Atanasova
authors.affiliation: Department of Chemistry, Grand Valley State University, 1 Campus Dr., Allendale, MI 49401, USA.
authors.forename: Sean
authors.initials: S
authors.lastname: Riley
authors.affiliation: Department of Chemistry, Grand Valley State University, 1 Campus Dr., Allendale, MI 49401, USA.
authors.forename: Shannon M
authors.initials: SM
authors.lastname: Biros
authors.affiliation: Center for Crystallographic Research, Department of Chemistry, Michigan State University, 578 S. Shaw Lane, East Lansing, MI 48824, USA.
authors.forename: Richard J
authors.initials: RJ
authors.lastname: Staples
authors.affiliation: Department of Chemistry, Grand Valley State University, 1 Campus Dr., Allendale, MI 49401, USA.
authors.forename: Felix N
authors.initials: FN
authors.lastname: Ngassa
keywords: C—H⋯O inter­actions; N(nitro)⋯O inter­actions; crystal structure; nitro­benzene­sulfonate; π–π inter­actions