摘要
目的:以绿原酸粉末为研究对象,利用粉末X射线衍射解析其晶体结构。方法:利用X射线粉末衍射仪在步长0.01°条件下进行扫描,获得了较高分辨率的衍射图谱。结果:通过指标化确定其所属晶系及其空间群,之后再通过MonteCarlo模拟退火和Rietveld精修确定其三维晶体结构模型和晶胞中各原子的分数坐标。结论:绿原酸属于斜方晶系,Pna21空间群,其晶胞参数为a=36.132 A,b=11.709 A,c=8.152 A,ɑ=90°,β=90°,r=90°,晶胞体积为3 448.86 A3,其中每个晶胞中含有4个分子(Z=4)。
Objective：As the research object of chlorogenic acid,using X-ray powder diffraction analysis of its crystal structure.Method： In use of XPRD at step of 0.01° scan and get a high-resolution diffraction pattern. Result： Through indexing to identify the crystal system and the space group,then used monte carlo simulated annealing method and rietveld refinement to determine the three-dimensional crystal structure and fractional coordinates of each atom in crystal cell.Conclusion： Powder crystal structure of chlorogenic acid is orthorhombic,space group Pna21 with unit cell dimensions a = 36.132 A,b = 11.709 A,c = 8.152 A,ɑ = 90°,β = 90°,r = 90°,V = 3 448.86 A3,Z = 4.
出处
《中国实验方剂学杂志》
CAS
北大核心
2010年第17期96-98,共3页
Chinese Journal of Experimental Traditional Medical Formulae
基金
浙江省科技厅重点项目(2003E30063)
