Zhu Haijian Jim
Strategic Technologies, GlaxoSmithKline Inc., Five Moore Drive, Research Triangle Park, NC 27709, USA.
Int J Pharm. 2006 Jun 6;315(1-2):18-23. doi: 10.1016/j.ijpharm.2006.01.049. Epub 2006 Mar 6.
GW275919X, a central muscle relaxant for the treatment of lower back pain, exists in a monohydrate. Knowledge of the solid state dehydration behavior and the crystal structure is essential for determining its relative physical stability. Thermal analysis and hot-stage powder X-ray diffraction were used to study the solid state phase transformation during the dehydration process. Crystal structure was determined by single crystal X-ray analysis. Molecular modeling with Cerius(2) software was used to visualize the hydrate crystal structure and to construct the molecular packing and hydrogen bond diagram. Morphology prediction was performed using the BFDH calculation. Crystallographic data: monoclinic, space group, P21/c, a (Angstrom)=14.3734, b (Angstrom)=5.0336, c (Angstrom)=15.4633 and beta=105.11 degrees. Water molecules in the hydrate crystal of GW275919X are involved in the hydrogen bonds and these hydrogen bonds contribute to the coherence of the crystal structure. The longest dimension of the predicted morphology is in the b-direction, which would correspond to the needle axis of the experimental crystals.
GW275919X是一种用于治疗下背部疼痛的中枢性肌肉松弛剂，以一水合物形式存在。了解其固态脱水行为和晶体结构对于确定其相对物理稳定性至关重要。采用热分析和热台粉末X射线衍射研究脱水过程中的固态相变。通过单晶X射线分析确定晶体结构。使用Cerius(2)软件进行分子建模，以可视化水合物晶体结构并构建分子堆积和氢键图。使用BFDH计算进行形态预测。晶体学数据：单斜晶系，空间群P21/c，a（埃）=14.3734，b（埃）=5.0336，c（埃）=15.4633，β=105.11度。GW275919X水合物晶体中的水分子参与氢键形成，这些氢键有助于晶体结构的凝聚性。预测形态的最长尺寸沿b方向，这与实验晶体的针轴方向一致。
