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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: To investigate the crystal structure of chlorogenic acid powder by powder X-ray diffraction. Methods: X-ray powder diffractometer was used to scan in the condition of 0.01 °. The diffraction pattern of higher resolution was obtained. Results: The crystal system and its space group were identified through the indexization, and then the three-dimensional crystal structure model and the fractional coordinates of each atom in the unit cell were determined by Monte Carlo simulated annealing and Rietveld refinement. CONCLUSION: Chlorogenic acid belongs to the orthorhombic and Pna21 space group with unit cell parameters of a = 36.132 A, b = 11.709 A, c = 8.152 A, ɑ = 90 °, β = 90 °, r = 90 °, the unit cell volume is 3 448.86 A3, with 4 molecules per unit cell (Z = 4).