Kiang Y-H, Yang Chia-Yi, Staples Richard J, Jona Janan
Small Molecule Process and Product Development, Amgen Inc., One Amgen Center Drive, Thousand Oaks, CA 91320, USA.
Int J Pharm. 2009 Feb 23;368(1-2):76-82. doi: 10.1016/j.ijpharm.2008.09.062. Epub 2008 Oct 22.
In this study we investigated the correlations between the single crystal structure, the crystal habit and morphology, and surface energetics of an investigational pharmaceutical compound. Crystal structures of both the anhydrous form (Form A) and monohydrate form (Form B) have been solved from single crystal X-ray analysis. The external morphology of Form A solid was predicted by molecular modeling using attachment energies to be thick plate-like with two dominant faces (100) and (002). The external morphology of Form B was predicted to be needle-like with a dominant face (101 ). The predicted morphologies were confirmed by optical micrographs and the Miller indices of the dominant faces were complemented by X-ray powder diffraction (XRPD) method. Contact angle measurements showed that the anhydrous form has better wettability as predicted from crystal structure and morphology.
在本研究中，我们调查了一种研究用药物化合物的单晶结构、晶体习性与形态以及表面能之间的相关性。通过单晶X射线分析解析了无水形式（晶型A）和一水合物形式（晶型B）的晶体结构。利用附着能通过分子模拟预测了晶型A固体的外部形态为厚板状，有两个主要晶面（100）和（002）。预测晶型B的外部形态为针状，有一个主要晶面（101）。通过光学显微镜确认了预测的形态，并用X射线粉末衍射（XRPD）方法补充了主要晶面的米勒指数。接触角测量表明，无水形式具有如从晶体结构和形态所预测的更好的润湿性。
