Crystal structure and Hirshfeld surface analysis of (E)-5-phenyl-3-[(pyridin-4-yl-methyl-idene)amino]-thia-zolidin-2-iminium bromide monohydrate.
Acta Crystallogr E Crystallogr Commun
; 74(Pt 9): 1290-1294, 2018 Sep 01.
Article
em En
| MEDLINE
| ID: mdl-30225119
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) = 0.279â
(4)â
Å and φ(2) = 222.5â
(9)°. The mean plane of the thia-zolidine ring makes dihedral angles of 12.4â
(2) and 66.8â
(3)° with the pyridine and phenyl rings, respectively. The pyridine ring in the title mol-ecule is essentially planar (r.m.s deviation = 0.005â
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-Hâ¯Br, N-Hâ¯Br and N-Hâ¯N hydrogen bonds. C-Hâ¯π 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 Hâ¯H (35.5%), Câ¯H/Hâ¯C (23.9%), Brâ¯H/Hâ¯Br (16.4%), Nâ¯H/Hâ¯N (10.6%) and Sâ¯H/Hâ¯S (7.9%) inter-actions.
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MEDLINE
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En
Ano de publicação:
2018
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Article