Crystal structure and Hirshfeld analysis of 2-(5-bromo-thio-phen-2-yl)aceto-nitrile.

ABSTRACT: The title compound, C₆H₄BrNS, crystallizes in the space group P2₁/n with one complete mol-ecule in the asymmetric unit. The non-H atoms are nearly planar (r.m.s for non-H atoms = 0.071 Å), with the nitrile group oriented anti-periplanar with respect to the thio-phene S atom. Inter-molecular Type I centrosymmetric Br⋯Br halogen inter-actions are present at a distance of 3.582 (1) Å and with a C-Br⋯Br angle of 140.7 (1)°. Additional weaker C-H⋯N, C-H⋯S, and S⋯π inter-actions are also present. A Hirshfeld analysis indicates Br⋯Br inter-actions comprise only 1.9% of all the inter-atomic contacts.

SUBMITTER: Pappenfus TM 

PROVIDER: S-EPMC5956334 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature