Cargando…
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...
Autores principales: | , , , , , , |
---|---|
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 |
_version_ | 1785102411640078336 |
---|---|
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. |
format | Online Article Text |
id | pubmed-10483551 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT huseynovelnurz crystalstructureandhirshfeldsurfaceanalysisof2amino51e1carbamothioylaminoiminoethyl4methyl13thiazol3iumchloridemonohydrate AT akkurtmehmet crystalstructureandhirshfeldsurfaceanalysisof2amino51e1carbamothioylaminoiminoethyl4methyl13thiazol3iumchloridemonohydrate AT britoivan crystalstructureandhirshfeldsurfaceanalysisof2amino51e1carbamothioylaminoiminoethyl4methyl13thiazol3iumchloridemonohydrate AT bhattaraiajaya crystalstructureandhirshfeldsurfaceanalysisof2amino51e1carbamothioylaminoiminoethyl4methyl13thiazol3iumchloridemonohydrate AT naghiyevfaridn crystalstructureandhirshfeldsurfaceanalysisof2amino51e1carbamothioylaminoiminoethyl4methyl13thiazol3iumchloridemonohydrate AT asadovkhammeda crystalstructureandhirshfeldsurfaceanalysisof2amino51e1carbamothioylaminoiminoethyl4methyl13thiazol3iumchloridemonohydrate AT maharramovabelm crystalstructureandhirshfeldsurfaceanalysisof2amino51e1carbamothioylaminoiminoethyl4methyl13thiazol3iumchloridemonohydrate |