Crystal structure and Hirshfeld analysis of 2-(5-bromothiophen-2-yl)acetonitrile

Ted M. Pappenfus, Tiana L. Wood, Joseph L. Morey, Wyatt D. Wilcox, Daron E. Janzen

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    Abstract

    The title compound, C6H4BrNS, crystallizes in the space group P21/n with one complete molecule 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 antiperiplanar with respect to the thiophene S atom. Intermolecular Type I centrosymmetric Br Br halogen interactions 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 interactions are also present. A Hirshfeld analysis indicates Br Br interactions comprise only 1.9% of all the interatomic contacts.

    Original languageEnglish (US)
    Pages (from-to)189-192
    Number of pages4
    JournalActa Crystallographica Section E: Crystallographic Communications
    Volume74
    DOIs
    StatePublished - Feb 2018

    Bibliographical note

    Funding Information:
    The authors acknowledge St. Catherine University and NSF– MRI award No. 1125975, MRI Consortium: Acquisition of a Single Crystal X-ray Diffractometer for a Regional PUI Molecular Structure Facility. TMP acknowledges the following: (i) University of Minnesota, Morris (UMM) Faculty Research Enhancement Funds supported by the University of Minnesota Office of the Vice President for Research and the UMM Division of Science and Mathematics for financial assistance, and (ii) The Supercomputing Institute of the University of Minnesota. DEJ acknowledges the Carondelet Scholars program supported by St. Catherine University.

    Keywords

    • Crystal structure
    • Halogen interactions
    • Hirshfeld analysis
    • Nitrile
    • Thiophene

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