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

Author

Akkurt, Mehmet, Maharramov, Abel M., Duruskari, Gulnara Sh., Toze, Flavien A. A., and Khalilov, Ali N.

Subjects
CRYSTAL structure, BROMIDES, HYDRATES
Abstract

In the cation of the title salt, C15H15N4S+.Br.H2O, the central thiazolidine ring adopts an envelope conformation with puckering parameters Q(2) = 0.279 (4) Å and φ(2) = 222.5 (9)°. The mean plane of the thiazolidine ring makes dihedral angles of 12.4 (2) and 66.8 (3)° with the pyridine and phenyl rings, respectively. The pyridine ring in the title molecule is essentially planar (r.m.s deviation = 0.005 Å). In the crystal, the cations, anions and water molecules are linked into a three-dimensional network, which forms cross layers parallel to the (120) and (120) planes via O--H...Br, N--H...Br and N--H...N hydrogen bonds. C-- H...π 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...H (35.5%), C...H/H...C (23.9%), Br...H/H...Br (16.4%), N...H/H...N (10.6%) and S...H/H...S (7.9%) interactions. [ABSTRACT FROM AUTHOR]

Published
2018
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