Study Of The Structure Of Chuanhuning Crystals

The aim of this study was to use X-ray powder diffraction (XRD) pattern of Chuanhuning crystals and Reflex-Plus model of crystal calculated software Cerius2 to determine the structure of Chuanhuning crystals.The existence of different crystal structure in one drug impacts key properties such as shelf life, vapor pressure, solubility, bioavailability, morphology, density and shock sensitivity. So the study of crystal structure especially the identification, characterization and quantification of crystal forms are becoming increasingly important within the pharmaceutical industry.In our study, the Chuanhuning crystals with high purity and single crystal form were obtained experimentally. High quality diffraction pattern was obtained by X-ray powder diffraction experiment. For crystal structure calculation, the first step was retrieving the unit cell parameters (indexing) by X-Cell program, and the suitable results were selected according to the vales of figure of merit (FOM). The second step was creating an empty cell and performancing the Pawley refinement. The molecule of Chuanhuning was optimized by VAMP program in the third step. At last, six molecules were added to the empty cell automatically, the crystal structure was calculated by Monte Carlo simulated annealing method. The Rwp was 17.87% after Rietveld refinement, indicated that the suitable structure of Chuanhuning crystal was obtained.The final results show that the crystal of Chuanhuning belongs to monoclinic'...