一种被指定为R13的埃托克萨代谢物的晶体结构和希尔什菲尔德表面分析
Thaluru M Mohan Kumar1, Besagarahally L Bhaskar1, Prabhakar Priyanka2
1Department of Physical Sciences, Amrita School of Engineering, Amrita Vishwa Vidyapeetham, Bengaluru-560 035, India.
Acta crystallographica. Section E, Crystallographic communications
|February 5, 2025
概括
埃托克萨代谢物R13是杀虫剂研究中的关键化合物,具有非平面结构. 它的晶体包装揭示了微弱的分子间相互作用,主要涉及原子和pi-pi堆叠.
科学领域:
- 化学晶体学 化学晶体学
- 有机化学 有机化学
- 杀虫剂开发 杀虫剂开发
背景情况:
- 埃托克萨是一种自1998年以来使用的oxazoline类杀虫剂/杀虫剂.
- R13 是由埃托克萨氧化产生的重要代谢物.
- 了解代谢物结构对于杀虫剂的有效性和安全性至关重要.
研究的目的:
- 为了阐明埃托克萨代谢物R13.的晶体结构和分子构造.
- 分析R13晶格中的分子间相互作用和包装图案.
- 为了解埃托克萨衍生物的结构-活性关系提供见解.
主要方法:
- 使用单晶X射线衍射来确定分子结构.
- 希尔什菲尔德表面分析被用来量化分子间相互作用.
- 使用二面角和扭转角进行了形状分析.
主要成果:
- R13的系统名称是4-(4-三-丁-2-乙-氧基) 2-(2,6-二-) 氧醇.
- 该分子表现出明显的偏离平面性,二面角为24.91°和15.30°.
- 晶体包装的特点是弱C-HN接触和π-π堆叠的二次体,其中原子主导着分子间相互作用.
结论:
- R13的非平面形状影响其分子相互作用.
- 希尔什菲尔德分析显示,晶体结构中存在弱分子间力.
- 这些结构信息有助于了解埃托克萨的代谢和杀虫剂作用.
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