文献类型：期刊文献

中文题名：(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

英文题名：Growth and Crystal Structure of(1R,2S)-2-(3,4-Difluorophenyl) Cyclopropanamine(S)-(carboxylato(phenyl) methyl) Holmium Single Crystals

作者：张亮[1,2];姚莉丽[2];施珍娟[2];张相洋[1]

机构：[1]华东理工大学化学工程联合国家重点实验室,上海200237;[2]浙江海正药业股份有限公司,浙江台州318000

年份：2018

卷号：35

期号：1

起止页码：1

中文期刊名：中国现代应用药学

外文期刊名：Chinese Journal of Modern Applied Pharmacy

收录：CSTPCD;;北大核心:【北大核心2017】；CSCD:【CSCD_E2017_2018】；

基金：国家自然科学基金项目(21406071);中央高校基本科研业务项目(22A201514006)

语种：中文

中文关键词：TCGM3;单晶;单晶X射线衍射;结构解析

外文关键词：TCGM3; single crystal; SXRD; structure characterization

摘要：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C_(17)H_(17)F_2NO_3,相对分子质量为321.32 g·mol^(-1),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。
OBJECTIVE To prepare single crystals of（1 R, 2 S）-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 had been grown by evaporation in methnaol for 4 d at ambient temperature. SXRD confirmed 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 were C_（17）H_（17）F_2NO_3 and 321.32 g·mol^（-1）, respectively. The measured crystal structure was in good agreement with the predicted one. CONCLUSION Single crystals of TCGM3 are obtained. On this basis, crystal structure of TCGM3 is characterized through SXRD.