枸橼酸托瑞米芬的构型研究

Study on The Configuration of Torimiphen Citrate

用Ｘ射线单晶衍射分析法测定了枸橼酸托瑞米芬的晶体结构，该样品属单斜晶系，空间群为Ｐ２１／ａ．晶体学参数：ａ＝８６４３（２），ｂ＝２１７８０（３），ｃ＝１６１５１（２），β＝９４６０（１）°，Ｖ＝３０３０５（９）３，Ｚ＝４，ＤＸ＝１３０６ｇ／ｃｍ３．Ｆ（０００）＝１３１９，Ｒ＝００５７，ＲＷ＝００５５〔ｗ＝１／σ２（Ｆ）〕，独立衍射点５２３３个，可观察点（｜Ｆ｜３σ｜Ｆ｜）为３１８０个．结果表明：托瑞米芬呈Ｚ构型，并以盐键Ｎ……Ｏ７（２７６０）（－０５＋ｘ，１５－ｙ，１＋ｚ）与枸橼酸连接．晶态下，分子呈层状排列，层内分子间以氢键联结，层间分子间以范德华力联结。

The crystal structure of the title compound was determined by X ray diffraction analysis.The crystal belongs to the monoclinic system with space group P2 1/a.The unit cell parameters are as follows:a=8 643(2),b=21 780(3),c=16 151(2),β=94 60(1)°, Z =4, V =3030 5(9) 3,D X=1 306 g/cm 3,F(000)=1319,Final R=0 057,R W=0 055.There are 5233 unique reflections of which 3180 reflections were observed(|F|3σ|F|).The result indicates that tori miphen is Z configuration.Torimiphen and citric acid are connected together by N…O 7(2 760)(-0 5+x,1 5-y,1+z).In the crystal state,molecules are arranged layer upon layer,molecules are linked by hydrogen bond in a layer,while among the layers molecules are linked by the van der waals force.These forces retain molecular arrangement steadily in the crystal state.