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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2018
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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. |
format | Online Article Text |
id | pubmed-6127695 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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