Crystal structure and Hirshfeld surface analysis of (E)-3-[(4-fluorobenzylidene)amino]-5-phenylthia-zolidin-2-iminium bromide


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Khalilov A. N. , Atioglu Z., AKKURT M. , Duruskari G. S. , Toze F. A. A. , Huseynova A. T.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.75, pp.662-672, 2019 (Journal Indexed in ESCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 75
  • Publication Date: 2019
  • Doi Number: 10.1107/s2056989019004973
  • Title of Journal : ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Page Numbers: pp.662-672

Abstract

In the cation of the title salt, C16H15FN3S+center dot Br-, the phenyl ring is disordered over two sets of sites with a refined occupancy ratio of 0.503 (4):0.497 (4). The mean plane of the thiazolidine ring makes dihedral angles of 13.51 (14), 48.6 (3) and 76.5 (3)degrees with the fluorophenyl ring and the major- and minor-disorder components of the phenyl ring, respectively. The central thiazolidine ring adopts an envelope conformation. In the crystal, centrosymmetrically related cations and anions are linked into dimeric units via N-H center dot center dot center dot Br hydrogen bonds, which are further connected by weak C-H center dot center dot center dot Br hydrogen bonds into chains parallel to [110]. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H center dot center dot center dot H (44.3%), Br center dot center dot center dot H/H center dot center dot center dot Br (16.8%), C center dot center dot center dot H/H center dot center dot center dot C (13.9%), F center dot center dot center dot H/H center dot center dot center dot F (10.3%) and S center dot center dot center dot H/H center dot center dot center dot S (3.8%) interactions.