结晶结构和Hirshfeld对真菌杀菌剂metconazole的表面分析
Thaluru M Mohan Kumar1, Chaluvarangaiah Sowbhagya1, Hemmige S Yathirajan2
1Department of Physical Sciences, Amrita School of Engineering, Amrita Vishwa Vidyapeetham, Bengaluru 560 035, India.
概括
这项研究详细介绍了racemic cis-metconazole,一种广泛使用的杀菌剂的晶体结构. 分析显示,结合和弱接触驱动晶体包装,为其农业应用提供了洞察力.
科学领域:
- 结晶学和分子科学 结晶学和分子科学
- 农业化学和真菌杀菌剂开发
背景情况:
- 甲可纳是一种系统性三醇杀菌剂,对控制农业真菌病如生,,等至关重要.
- 它通过抑制真菌中的厄戈斯特醇生物合成途径来起作用.
- 尽管它在农业上具有重要意义,但对甲可纳的详细结晶学数据是有限的.
研究的目的:
- 为了确定和分析赛氏体cis-metconazole的晶体结构.
- 用赫什菲尔德表面分析来研究分子间相互作用和晶体包装.
主要方法:
- 采用单晶X射线衍射方法,确定了赛氏体cis-metconazole的晶体结构.
- 晶体结构在单临床空间组P21/c中得到解决,Z'=2.2.
- 进行了赫什菲尔德表面分析,以量化分子间相互作用.
主要成果:
- 阐明了赛性cis-metconazole [1S,5R]/ [1R,5S] 的晶体结构.
- 在不对称的单元中观察到具有相似构造的两个独立分子.
- 晶体包装的特点是21个螺丝相关的联链和弱C-HN/C-HCl接触,其中键主导相互作用.
结论:
- 这项研究提供了第一个详细的晶体学数据,用于racemic cis-metconazole.
- 了解晶体结构和分子间相互作用可以为杀菌剂的设计和配方提供信息.
- 这些发现有助于在农业科学中对三类真菌杀菌剂的基本知识.
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