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, EZ; Akkurt, M; Brito, I.; Bhattarai, A; Naghiyev F.N.; Asadov K.A.; Maharramov A.M.

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 0.0814Å), 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.

Más información

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