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

In the cation of the title salt, C(15)H(15)N(4)S(+)·Br(−)·H(2)O, 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 pyridi...

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Autores principales: Akkurt, Mehmet, Maharramov, Abel M., Duruskari, Gulnara Sh., Toze, Flavien A. A., Khalilov, Ali N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6127695/
https://www.ncbi.nlm.nih.gov/pubmed/30225119
http://dx.doi.org/10.1107/S2056989018011155
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author Akkurt, Mehmet
Maharramov, Abel M.
Duruskari, Gulnara Sh.
Toze, Flavien A. A.
Khalilov, Ali N.
author_facet Akkurt, Mehmet
Maharramov, Abel M.
Duruskari, Gulnara Sh.
Toze, Flavien A. A.
Khalilov, Ali N.
author_sort Akkurt, Mehmet
collection PubMed
description In the cation of the title salt, C(15)H(15)N(4)S(+)·Br(−)·H(2)O, 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 ([Image: see text]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.
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spelling pubmed-61276952018-09-17 Crystal structure and Hirshfeld surface analysis of (E)-5-phenyl-3-[(pyridin-4-yl­methyl­idene)amino]­thia­zolidin-2-iminium bromide monohydrate Akkurt, Mehmet Maharramov, Abel M. Duruskari, Gulnara Sh. Toze, Flavien A. A. Khalilov, Ali N. Acta Crystallogr E Crystallogr Commun Research Communications In the cation of the title salt, C(15)H(15)N(4)S(+)·Br(−)·H(2)O, 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 ([Image: see text]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. International Union of Crystallography 2018-08-21 /pmc/articles/PMC6127695/ /pubmed/30225119 http://dx.doi.org/10.1107/S2056989018011155 Text en © Akkurt et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Akkurt, Mehmet
Maharramov, Abel M.
Duruskari, Gulnara Sh.
Toze, Flavien A. A.
Khalilov, Ali N.
Crystal structure and Hirshfeld surface analysis of (E)-5-phenyl-3-[(pyridin-4-yl­methyl­idene)amino]­thia­zolidin-2-iminium bromide monohydrate
title Crystal structure and Hirshfeld surface analysis of (E)-5-phenyl-3-[(pyridin-4-yl­methyl­idene)amino]­thia­zolidin-2-iminium bromide monohydrate
title_full Crystal structure and Hirshfeld surface analysis of (E)-5-phenyl-3-[(pyridin-4-yl­methyl­idene)amino]­thia­zolidin-2-iminium bromide monohydrate
title_fullStr Crystal structure and Hirshfeld surface analysis of (E)-5-phenyl-3-[(pyridin-4-yl­methyl­idene)amino]­thia­zolidin-2-iminium bromide monohydrate
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of (E)-5-phenyl-3-[(pyridin-4-yl­methyl­idene)amino]­thia­zolidin-2-iminium bromide monohydrate
title_short Crystal structure and Hirshfeld surface analysis of (E)-5-phenyl-3-[(pyridin-4-yl­methyl­idene)amino]­thia­zolidin-2-iminium bromide monohydrate
title_sort crystal structure and hirshfeld surface analysis of (e)-5-phenyl-3-[(pyridin-4-yl­methyl­idene)amino]­thia­zolidin-2-iminium bromide monohydrate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6127695/
https://www.ncbi.nlm.nih.gov/pubmed/30225119
http://dx.doi.org/10.1107/S2056989018011155
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