Crystal structure and Hirshfeld surface analysis of 2-amino-5-{(1 E )-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-{(1 E )-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 a...

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Veröffentlicht in:Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2023-09, Vol.79 (9), p.808-812
Hauptverfasser: Huseynov, Elnur Z., Akkurt, Mehmet, Brito, Ivan, Bhattarai, Ajaya, Naghiyev, Farid N., Asadov, Khammed A., Maharramov, Abel M.
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Sprache:eng
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Zusammenfassung: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-{(1 E )-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.
ISSN:2056-9890
2056-9890
DOI:10.1107/S2056989023007090