Crystal structure and Hirshfeld surface analysis of (E)-5-phenyl-3-[(pyridin-4-ylmethylidene)amino]thiazolidin-2-iminium bromide monohydrate


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AKKURT M. , Maharramov A. M. , Duruskari G. S. , Toze F. A. A. , Khalilov A. N.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.74, pp.1290-1299, 2018 (Journal Indexed in ESCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 74
  • Publication Date: 2018
  • Doi Number: 10.1107/s2056989018011155
  • Title of Journal : ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Page Numbers: pp.1290-1299

Abstract

In the cation of the title salt, C15H15N4S+center dot Br-center dot H2O, the central thiazolidine ring adopts an envelope conformation with puckering parameters Q(2) = 0.279 (4) angstrom and phi(2) = 222.5 (9)degrees. The mean plane of the thiazolidine ring makes dihedral angles of 12.4 (2) and 66.8 (3)degrees with the pyridine and phenyl rings, respectively. The pyridine ring in the title molecule is essentially planar (r.m.s deviation = 0.005 angstrom). In the crystal, the cations, anions and water molecules are linked into a three-dimensional network, which forms cross layers parallel to the ((1) over bar 20) and (120) planes via O-H center dot center dot center dot Br, N-H center dot center dot center dot Br and N-H center dot center dot center dot N hydrogen bonds. C-H center dot center dot center dot pi interactions also help in the stabilization of the molecular packing. Hirshfeld surface analysis and 2D (two-dimensional) fingerprint plots indicate that the most important contributions to the crystal packing are from H center dot center dot center dot H (35.5%), C center dot center dot center dot H/H center dot center dot center dot C (23.9%), Br center dot center dot center dot H/H center dot center dot center dot Br (16.4%), N center dot center dot center dot H/H center dot center dot center dot N (10.6%) and S center dot center dot center dot H/H center dot center dot center dot S (7.9%) interactions.