合成,晶体结构和希尔什菲尔德表面分析硫甲硫酸甲基硫酸盐单
Aldana B Moroni1, Tiago Bottoso1, Diego F Lionello2
1Instituto de Química Rosario (IQUIR CONICET-UNR) and Facultad de Ciencias Bioquímicas y Farmacéuticas Universidad Nacional de Rosario. Suipacha 531 2000 Rosario Argentina.
概括
本研究详细介绍了硫甲硫酸盐单的制备和晶体结构. 分子盐通过和pi-pi相互作用形成3D网络,这对其晶体包装至关重要.
科学领域:
- 晶体学和分子结构学
- 超分子化学 超分子化学
背景情况:
- 硫甲醇是一种广泛使用的硫胺类抗生素.
- 了解药物分子的固态特性对于配方和稳定性至关重要.
研究的目的:
- 为了合成和表征分子盐硫甲硫酸盐单.
- 为了阐明晶体结构和控制其包装的分子间相互作用.
主要方法:
- 化学合成涉及硫甲醇和硫酸在甲醇.
- 来自甲醇--水混合物的结晶.
- 用X射线衍射和希尔什菲尔德表面分析进行结构和相互作用研究.
主要成果:
- 分子盐,硫甲硫酸盐单水合物 (C10H12N3O3S+·CH3O4S-·H2O),已成功制备和结晶.
- 在硫甲醇的主要氨基基组发生了质子化.
- 通过N-HO和N-HN的键形成了一个3D网络, π-π相互作用有助于晶体凝聚力.
- 希尔什菲尔德分析显示,HO (54.1%),HH (29.2%) 和HN (5.0%) 是晶体包装中的主要相互作用.
结论:
- 硫甲硫酸盐单的晶体结构是通过结合和π-π堆叠的组合来稳定.
- 希什菲尔德表面分析提供了对HO相互作用在晶格中的重要作用的定量见解.
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