关于固态硫黄胺的全面见解:实验和计算研究
Alexandre Widauer1, Tom L Petrick1, Doris E Braun1
1Institute of Pharmacy, University of Innsbruck, Innrain 52c, 6020 Innsbruck, Austria.
Crystal growth & design
|February 12, 2024
概括
这项研究重新检查了硫黄胺.
科学领域:
- 固态化学 固态化学
- 晶体学 晶体学是指结晶学.
- 材料科学是一种材料科学.
背景情况:
- 硫黄胺 (SGD) 多态性首次报告于65年前.
- 了解固态形式对于药物开发和制造至关重要.
- 多态性,水合物和溶解物显著影响化合物特性.
研究的目的:
- 综合重新评估硫黄胺 (SGD) 的固态行为.
- 识别和描述新型无水化合物,水合物和溶解物形式.
- 阐明SGD固体形式的稳定性关系和转变路径.
主要方法:
- 粉末X射线衍射 (PXRD) 用于结构确定.
- 热度测量 (DSC/TGA) 用于评估热稳定性.
- 无水化合物和水化合物的计算晶体结构预测.
主要成果:
- 确认了五种无水化合物 (AH-I-V),两种单水化合物 (Hy1-I,Hy1-II) 和九种酸盐.
- 报告了九种新的结构:两种无水和七种酸盐.
- 在低/室温下AH-II是热力学稳定的;在高温下AH-I是稳定的.
- 控制的溶解成功产生了AH-I,AH-II和AH-V.
- 晶体结构预测准确地确定了观察到的形式和提出的AH-IV模型.
结论:
- 硫黄胺呈现出丰富而复杂的固态景观.
- 该研究提供了对SGD的多态性,水合物和溶解物的详细了解.
- 这些发现可以作为研究复杂的固态系统及其转换的模型.
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