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Crystal structure and Hirshfeld surface analysis of ( E )-5-phenyl-3-[(pyridin-4-yl-methyl-idene)amino]-thia-zolidin-2-iminium bromide monohydrate.
- Source :
-
Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2018 Aug 21; Vol. 74 (Pt 9), pp. 1290-1294. Date of Electronic Publication: 2018 Aug 21 (Print Publication: 2018). - Publication Year :
- 2018
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Abstract
- In the cation of the title salt, C <subscript>15</subscript> H <subscript>15</subscript> N <subscript>4</subscript> S <superscript>+</superscript> ·Br <superscript>-</superscript> ·H <subscript>2</subscript> O, the central thia-zolidine 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 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⋯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 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.
Details
- Language :
- English
- ISSN :
- 2056-9890
- Volume :
- 74
- Issue :
- Pt 9
- Database :
- MEDLINE
- Journal :
- Acta crystallographica. Section E, Crystallographic communications
- Publication Type :
- Academic Journal
- Accession number :
- 30225119
- Full Text :
- https://doi.org/10.1107/S2056989018011155