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Crystal structure and Hirshfeld surface analysis of 2-amino-5-{(1E)-1-[(carbamo­thioyl­amino)­imino]eth­yl}-4-methyl-1,3-thia­zol-3-ium chloride monohydrate

In the hydrated title salt, C(7)H(12)N(5)S(2) (+)·Cl(−)·H(2)O, the asymmetric unit comprises one 2-amino-5-{(1E)-1-[(carbamo­thioyl­amino)­imino]­eth­yl}-4-methyl-1,3-thia­zol-3-ium cation, one chloride anion and one water mol­ecule of crystallization. The cation is nearly flat (r.m.s. deviation of...

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Autores principales: Huseynov, Elnur Z., Akkurt, Mehmet, Brito, Ivan, Bhattarai, Ajaya, Naghiyev, Farid N., Asadov, Khammed A., Maharramov, Abel M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10483551/
https://www.ncbi.nlm.nih.gov/pubmed/37693676
http://dx.doi.org/10.1107/S2056989023007090
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author Huseynov, Elnur Z.
Akkurt, Mehmet
Brito, Ivan
Bhattarai, Ajaya
Naghiyev, Farid N.
Asadov, Khammed A.
Maharramov, Abel M.
author_facet Huseynov, Elnur Z.
Akkurt, Mehmet
Brito, Ivan
Bhattarai, Ajaya
Naghiyev, Farid N.
Asadov, Khammed A.
Maharramov, Abel M.
author_sort Huseynov, Elnur Z.
collection PubMed
description In the hydrated title salt, C(7)H(12)N(5)S(2) (+)·Cl(−)·H(2)O, the asymmetric unit comprises one 2-amino-5-{(1E)-1-[(carbamo­thioyl­amino)­imino]­eth­yl}-4-methyl-1,3-thia­zol-3-ium cation, one chloride anion and one water mol­ecule of crystallization. The cation is nearly flat (r.m.s. deviation of non-H atoms is 0.0814 Å), with the largest deviation of 0.1484 (14) Å observed for one of the methyl C atoms. In the crystal, the cations are linked by O—H⋯Cl, N—H⋯Cl, N—H⋯O, N—H⋯S and C—H⋯S hydrogen bonds, forming a tri-periodic network. The most important contributions to the crystal packing are from H⋯H (35.4%), S⋯H/H⋯S (24.4%), N⋯H/H⋯N (8.7%), Cl⋯H/H⋯Cl (8.2%) and C⋯H/H⋯C (7.7%) inter­actions.
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spelling pubmed-104835512023-09-08 Crystal structure and Hirshfeld surface analysis of 2-amino-5-{(1E)-1-[(carbamo­thioyl­amino)­imino]eth­yl}-4-methyl-1,3-thia­zol-3-ium chloride monohydrate Huseynov, Elnur Z. Akkurt, Mehmet Brito, Ivan Bhattarai, Ajaya Naghiyev, Farid N. Asadov, Khammed A. Maharramov, Abel M. Acta Crystallogr E Crystallogr Commun Research Communications In the hydrated title salt, C(7)H(12)N(5)S(2) (+)·Cl(−)·H(2)O, the asymmetric unit comprises one 2-amino-5-{(1E)-1-[(carbamo­thioyl­amino)­imino]­eth­yl}-4-methyl-1,3-thia­zol-3-ium cation, one chloride anion and one water mol­ecule of crystallization. The cation is nearly flat (r.m.s. deviation of non-H atoms is 0.0814 Å), with the largest deviation of 0.1484 (14) Å observed for one of the methyl C atoms. In the crystal, the cations are linked by O—H⋯Cl, N—H⋯Cl, N—H⋯O, N—H⋯S and C—H⋯S hydrogen bonds, forming a tri-periodic network. The most important contributions to the crystal packing are from H⋯H (35.4%), S⋯H/H⋯S (24.4%), N⋯H/H⋯N (8.7%), Cl⋯H/H⋯Cl (8.2%) and C⋯H/H⋯C (7.7%) inter­actions. International Union of Crystallography 2023-08-17 /pmc/articles/PMC10483551/ /pubmed/37693676 http://dx.doi.org/10.1107/S2056989023007090 Text en © Huseynov et al. 2023 https://creativecommons.org/licenses/by/4.0/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.
spellingShingle Research Communications
Huseynov, Elnur Z.
Akkurt, Mehmet
Brito, Ivan
Bhattarai, Ajaya
Naghiyev, Farid N.
Asadov, Khammed A.
Maharramov, Abel M.
Crystal structure and Hirshfeld surface analysis of 2-amino-5-{(1E)-1-[(carbamo­thioyl­amino)­imino]eth­yl}-4-methyl-1,3-thia­zol-3-ium chloride monohydrate
title Crystal structure and Hirshfeld surface analysis of 2-amino-5-{(1E)-1-[(carbamo­thioyl­amino)­imino]eth­yl}-4-methyl-1,3-thia­zol-3-ium chloride monohydrate
title_full Crystal structure and Hirshfeld surface analysis of 2-amino-5-{(1E)-1-[(carbamo­thioyl­amino)­imino]eth­yl}-4-methyl-1,3-thia­zol-3-ium chloride monohydrate
title_fullStr Crystal structure and Hirshfeld surface analysis of 2-amino-5-{(1E)-1-[(carbamo­thioyl­amino)­imino]eth­yl}-4-methyl-1,3-thia­zol-3-ium chloride monohydrate
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of 2-amino-5-{(1E)-1-[(carbamo­thioyl­amino)­imino]eth­yl}-4-methyl-1,3-thia­zol-3-ium chloride monohydrate
title_short Crystal structure and Hirshfeld surface analysis of 2-amino-5-{(1E)-1-[(carbamo­thioyl­amino)­imino]eth­yl}-4-methyl-1,3-thia­zol-3-ium chloride monohydrate
title_sort crystal structure and hirshfeld surface analysis of 2-amino-5-{(1e)-1-[(carbamo­thioyl­amino)­imino]eth­yl}-4-methyl-1,3-thia­zol-3-ium chloride monohydrate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10483551/
https://www.ncbi.nlm.nih.gov/pubmed/37693676
http://dx.doi.org/10.1107/S2056989023007090
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