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

Acta Crystallographica Section E: Crystallographic Communications

Flavien A. A. Toze¹  Mehmet Akkurt²  Abel M. Maharramov³  Gulnara Sh. Duruskari³  Ali N. Khalilov³ 

[1] Department of Chemistry, Faculty of Sciences, University of Douala, PO Box 24157, Douala, Republic of Cameroon;Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey;Organic Chemistry Department, Baku State University, Z. Xalilov str. 23, Az, 1148 Baku, Azerbaijan;

关键词: crystal structure;    charge-assisted hydrogen bonding;    pyridine ring;    thiazolidine ring;    Hirshfeld surface analysis;   

DOI  :  10.1107/S2056989018011155

来源: DOAJ

【 摘 要 】

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 (\overline{1}20) 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.

【 授权许可】

Unknown