阶段相对稳定性和阶段转换在S-伊布洛芬-尼古丁胺胺共晶体的起源
Mathieu Guerain1, Hubert Chevreau2, Erik Elkaim2
1Université Lille, CNRS, INRA, ENSCL, UMR 8207 - UMET - Unité Matériaux et Transformations, F-59650 Villeneuve d'Ascq, France.
研究人员确定了一种新的S-ibuprofen-nicotinamide联合晶体形式的晶体结构. 这种转移稳定的共晶结构是使用粉末X射线衍射和瑞特维尔德精炼来解决的.
科学领域:
- 晶体学 晶体学是指结晶学.
- 材料科学 材料科学 材料科学
- 制药科学 制药科学
背景情况:
- 存在多种形式的s-ibuprofen-nicotinamide联合晶体.
- 了解共晶体结构对于药物配方和稳定性至关重要.
研究的目的:
- 为了确定S-ibuprofen-nicotinamide共晶体的转移稳定形式的晶体结构.
- 阐明不同类型的共晶体之间的相对稳定性和温度依赖的转变背后的机制.
主要方法:
- 使用同步辐射进行粉末X射线衍射 (PXRD).
- 蒙特卡洛模拟化用于初始结构的确定.
- 瑞特维尔德精细化用于结构确认.
- 密度功能理论 (DFT) 用于原子的定位.
主要成果:
- 已解决了转移稳定的S-易布洛芬-尼古丁胺胺共晶体形式的晶体结构.
- 确定了单临床晶体系统 (空间组P21),其中一个单元细胞含有两个S-ibuprofen和两个尼古丁胺胺分子.
- 确定的结构为稳定性和相位过渡机制提供了洞察力.
结论:
- 成功确定了转移稳定的S-ibuprofen-nicotinamide共晶体形式的晶体结构.
- 这些结构信息解释了不同类型的共晶体的相对稳定性及其温度依赖的过渡机制.
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