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目的制备青藤碱氢溴酸盐并确定其晶体结构。方法用化学方法制备青藤碱氢溴酸盐的单晶并用X-射线单晶衍射分析法确定晶体结构。结果青藤碱氢溴酸盐晶体属于正交晶系,P2(1)2(1)2(1)空间群,晶包参数a=0.726 89(6)nm,b=1.430 16(11)nm,c=1.926 90(15)nm,晶包体积V=2.003 1×10-7m3,晶包中含有的分子数目Z=4,晶体密度Dc=1.480 g/cm3,F(000)=928,吸收系数(μ)=2.087 mm-1,共得到11 209个衍射点,其中3 923个独立衍射点,3 606个可观察衍射点1>2σ(I),最终偏离因子(R)=0.024 9,wR=0.055 9。结论青藤碱氢溴酸盐的化学式为C19H23NO4.HBr.2H2O,晶体中碱性部分、结晶水、酸之间通过形成复杂的分子间和分子内氢键而稳定存在。
Objective To prepare sinomenine hydrobromide and determine its crystal structure. Methods The sinomenine hydrobromide single crystals were prepared chemically and the crystal structure was determined by X-ray single crystal diffraction analysis. Results Sinomenine hydrobromide crystals belong to the orthorhombic space group P2 (1) 2 (1) 2 (1) space group with a = 0.726 89 (6) nm and b = 1.430 16 , c = 1.926 90 (15) nm, the volume of crystal package V = 2.003 1 × 10-7m3, the number of molecules contained in the crystal package Z = 4, the crystal density Dc = 1.480 g / cm3, F A total of 11 209 diffraction spots were obtained with the coefficient μ = 2.087 mm-1, of which 3 923 independent diffraction spots, 3 606 observable diffraction points 1> 2σ (I), final deviation factor (R) = 0.024 9, wR = 0.055 9. Conclusion The chemical formula of sinomenine hydrobromide is C19H23NO4.HBr.2H2O. The basic part, the crystal water and the acid in the crystal form stable intermolecular and intramolecular hydrogen bonds.