【摘要】 本文报道2-p-硝基苯基-4-甲基-2,3,4,5-四氢-（1,5）-苯并硫氮杂（艹卓）的两个顺反式异构体的晶体结构.顺式异构体属正交晶系,空间群为 D_2h¹⁰—Pbnb,晶胞参数:a=8.326（1）,b=14.865（5）,c=24.533（4）（?）;d_c=1.31g/cm³;Z=8;F（000）=1264;μ_MoKα=2.2cm^-1.反式异构体属单斜晶系,空间群为 C_2h⁶-C2/c,晶胞参数:a=22.366（3）,b=12.488（2）,c=12.483（2）（?）;β=121.01（1）°;d_o=1.34g/cm³;Z=8;F（000）=1264;μ（MoKα）=2.2cm^-1.晶体结构由 SHELXTL 直接法程序解出,用块矩阵最小二乘法修正,最后的偏离因子:顺式异构体 R=0.0661,R_w=0.0661;反式异构体,R=0.0705,R_w=0.0571.结构分析表明:顺式异构体为类椅式构象,反式异构体为类扭船式构象.这为进一步归纳这类化合物的结构特征和立体化学规律提供了条件.更多还原

【Abstract】 The crystal structures for cis-and trans- isomers of 2-（p-nitrophenyl）-4-methyl-2,3,4,5-tetrahydro-（1,5）-benzothiazepines were determined by direet method andrefined by block least squares routine.The final R factors are:R=0.0661,R_w=0.0661for cis-isomer and R=0.0705,R_w=0.0571 for trans-isomer.The crystal form of cis-isomer is orthorhombic,with space group D_2h¹⁰-ponb,Z=8,and crystallographicparameters a=8.326（1）（?）,b=14.865（5）（?）,c=24.533（4）（?）,d（?）=1.31g/cm³,F（000）=1264e,μ（MoK_α）=2.2cm^-1.The crystal of trans-isomer is of monoclinic form,with spacegroup C_2h⁶-C2/c,Z=8,and crystallographic parameters a=22.366（3）（?）,b=12.488（2）（?）,c=12.483（2）（?）,β=121.01°（1）,d（?）=1.34g/cm³,F（000）=1264e,μ（MoK_α）=2.2cm^-1.Theresult of crystal structure analysis shows that the cis-isomer is of the quasi-chairconformation whearas the trans-isomer is of the quasi-twisted boat conformation.更多还原