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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?? 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-other | 2018 Feb

REPOSITORIES: biostudies-other

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

Pappenfus Ted M TM Wood Tiana L TL Morey Joseph L JL Wilcox Wyatt D WD Janzen Daron E DE

Acta crystallographica. Section E, Crystallographic communications 20180119 Pt 2

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⋯ ...[more]

PMID: 29850051

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