Crystal structure and Hirshfeld surface analysis of 2-amino-5-{(1E)-1-[(carbamothioylamino)imino]ethyl}-4-methyl-1,3-thiazol-3-ium chloride monohydrate
Keywords: crystal structure, hydrogen bonds, Hirshfeld surface analysis, 1,3-thiazol-3-ium, hydrogen-bonded network
Abstract
In the hydrated title salt, C7H12N5S2 +·Cl-·H2O, 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 0.0814à ), with the largest deviation of 0.1484(14)à observed for one of the methyl C atoms. In the crystal, the cations are linked by O-Hâ¯Cl, N-Hâ¯Cl, N-Hâ¯O, N-Hâ¯S and C-Hâ¯S hydrogen bonds, forming a tri-periodic network. The most important contributions to the crystal packing are from Hâ¯H (35.4%), Sâ¯H/Hâ¯S (24.4%), Nâ¯H/Hâ¯N (8.7%), Clâ¯H/Hâ¯Cl (8.2%) and Câ¯H/Hâ¯C (7.7%) interactions.
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| Título según WOS: | Crystal structure and Hirshfeld surface analysis of 2-amino-5-{(1E)-1-[(carbamothioylamino)imino]ethyl}-4-methyl-1,3-thiazol-3-ium chloride monohydrate |
| Título según SCOPUS: | Crystal structure and Hirshfeld surface analysis of 2-Amino-5-{(1E)-1-[(carbamothioylamino)imino]ethyl}-4-methyl-1,3-Thiazol-3-ium chloride monohydrate |
| Título de la Revista: | Acta Crystallographica Section E: Crystallographic Communications |
| Volumen: | 79 |
| Editorial: | International Union of Crystallography |
| Fecha de publicación: | 2023 |
| Página de inicio: | 808 |
| Página final: | 812 |
| Idioma: | English |
| DOI: |
10.1107/S2056989023007090 |
| Notas: | ISI, SCOPUS |