(1R,2S)-2-(3,4-二氟苯基)环丙胺扁桃酸盐单晶的制备及结构解析

目的 制备(1R,2S)-2-(3,4-二氟苯基)环丙胺扁桃酸盐(TCGM3)单晶,并对其空间结构进行解析。方法 通过优化溶剂、温度等结晶工艺参数,制备TCGM3单晶,采用单晶X射线衍射技术对其进行空间结构解析。结果 外形完整的TCGM3单晶可通过甲醇体系室温蒸发4 d得到。单晶X射线衍射结果表明TCGM3该晶胞属于正交晶系,P212121空间群,结构偏离因子R=0.04,分子式为C17H17F2NO3,相对分子质量为321.32 g/mol,立体构型与预测构型一致。结论 通过单晶培养及对其进行单晶X射线衍射分析和结构解析,确证了TCGM3的空间结构。

Growth and crystal structure of (1R, 2S)-2-(3, 4-difluorophenyl) cyclopropanamine(S)-(carboxylato(phenyl) methyl) holmium single crystals

OBJECTIVE To prepare single crystals of (1R, 2R)-2-(3, 4-difluorophenyl) cyclopropanamine(S)-(carboxylato(phenyl) methyl) holmium (TCGM3), and to confirm the corresponding spatial structure. METHODS Crystallization conditions including solvents and temperature were investigate to grow single crystals of TCGM3. Then, the crystal structure was solved by single crystal X-ray diffraction (SXRD) analysis. RESULTS Perfect single crystals of TCGM3 have been grown by evaporation in methnaol for 4 d at ambient temperature. SXRD confirms the the orthorhombic lattice with space group P212121.in TCGM3 crystal with a refinement value (R) of 0.04. Moreover, the chemical formula and relative molecular mass are C17H17F2NO3 and 321.32 g/mol, respectively. The measured crystal structure is in good agreement with the predicted one. CONCLUSION Single crystals of TCGM3 were obtained. On this basis, crystal structure of TCGM3 was characterized through SXRD.