2-氨基-5-{（1）-1-[(氨基硫代甲酰基氨基)亚氨基]乙基}-4-甲基-1,3-噻唑-3-鎓氯化物一水合物的晶体结构与 Hirshfeld 表面分析

Huseynov Elnur Z, Akkurt Mehmet, Brito Ivan, Bhattarai Ajaya, Naghiyev Farid N, Asadov Khammed A, Maharramov Abel M

Department of Chemistry, Baku State University, Z. Khalilov str. 23, Az, 1148 Baku, Azerbaijan.

Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Türkiye.

Acta Crystallogr E Crystallogr Commun. 2023 Aug 17;79(Pt 9):808-812. doi: 10.1107/S2056989023007090. eCollection 2023 Sep 1.

In the hydrated title salt, CHNS ·Cl·HO, the asymmetric unit comprises one 2-amino-5-{(1)-1-[(carbamo-thioyl-amino)-imino]-eth-yl}-4-methyl-1,3-thia-zol-3-ium cation, one chloride anion and one water mol-ecule 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%) inter-actions.

在水合标题盐CHNS·Cl·HO中，不对称单元包含一个2-氨基-5-{（1）-1-[(氨基硫代甲酰基氨基)-亚氨基]-乙基}-4-甲基-1,3-噻唑-3-鎓阳离子、一个氯离子阴离子和一个结晶水分子。阳离子近乎平面（非氢原子的均方根偏差为0.0814 Å），其中一个甲基C原子的最大偏差为0.1484(14) Å。在晶体中，阳离子通过O-H⋯Cl、N-H⋯Cl、N-H⋯O、N-H⋯S和C-H⋯S氢键相连，形成一个三维网络。对晶体堆积最重要的贡献来自H⋯H（35.4%）、S⋯H/H⋯S（24.4%）、N⋯H/H⋯N（8.7%）、Cl⋯H/H⋯Cl（8.2%）和C⋯H/H⋯C（7.7%）相互作用。