Crystal structure and Hirshfeld surface analysis of (E)-5-phenyl-3-[(pyridin-4-yl-methyl-idene)amino]-thia-zolidin-2-iminium bromide monohydrate.

ABSTRACT: In the cation of the title salt, C₁₅H₁₅N₄S⁺·Br^-·H₂O, the central thia-zolidine ring adopts an envelope conformation with puckering parameters Q(2) = 0.279?(4)?Å and ?(2) = 222.5?(9)°. The mean plane of the thia-zolidine 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 mol-ecule is essentially planar (r.m.s deviation = 0.005?Å). In the crystal, the cations, anions and water mol-ecules are linked into a three-dimensional network, which forms cross layers parallel to the (120) and (20) planes via O-H?Br, N-H?Br and N-H?N hydrogen bonds. C-H?? inter-actions also help in the stabilization of the mol-ecular 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%) inter-actions.

SUBMITTER: Akkurt M 

PROVIDER: S-EPMC6127695 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature