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

Ted M PappenfusTiana L WoodJoseph L MoreyWyatt D WilcoxDaron E Janzen
Published in: Acta crystallographica. Section E, Crystallographic communications (2018)
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.
Keyphrases
  • crystal structure
  • data analysis