考察了不同结晶方式及条件对蒿甲醚晶型的影响,通过x射线单晶衍射和x射线粉末衍射表征,结合分子动力学模拟,利用直接空间解析方法,对所确定的β-蒿甲醚两种多晶型进行了结构分析。通过热分析考察了两种晶型的热稳定性,采用BFDH模型和AE模型,对β-蒿甲醚A晶型的理论晶习进行了模拟预测。结果表明,β_蒿甲醚两种多晶型的晶胞结构分别为单斜晶系、P21空间群和三斜晶系、P一1空间群,温度会导致p_蒿甲醚多晶型之间的可逆转变,通过模拟获得的A晶型理论晶习与实际生长情况相近。
Polymorphism is a key crystal product property. The effects of crystallization method and operating condition on polymorphism of β-artemether were investigated. Single-crystal X-ray diffraction and X-ray powder diffraction (XRPD) were performed to identify the crystal structure of β-artemether, and molecular dynamics simulation coupled with the direct-space approach was used to simulate the crystal structure based on XRPD pattern of β-artemether polymorph. Two crystal structures were confirmed, one was a monoclinic crystal with space group of P21, the other was a triclinic crystal with space group of P-1. DSC analysis and XRPD patterns showed that the polymorphs of β-artemether were enantiotropic, and temperature was the key factor that affected polymorphic transformation. The crystal habit of polymorph A was predicted based on AE model and BFDH model, and the results showed that the theoretical crystal habit based on AE model coincided with the observed crystal habit.