【摘要】 用X射线晶体结构分析法测定了氯代羟基六氢茚二酮（1）和环氧十氢萘二酮（2）的晶体结构和分子构型.化合物1属正交晶系,空间群为Pbca,晶胞参数α=10.439（1）,b=19.950（2）,c=9.455（1）A,Z=8;化合物2属单斜晶系,空间群为P2₁/c,晶胞参数α=8.355（2）,b=9.221（2）,c=25.801（4）A,β=294.19（1）°,Z=8.在RASA-IIS型四圆衍射仪上收集了这两个化合物的衍射数据,用直接法解晶体结构,经块对角矩阵最小二乘修正,对化合物1的1810个独立的可观察反射,R=0.043;对化合物2的1804个独立的可观察反射,R=0.064.化合物l带有α-Cl,β-CH₃和β-OH.由此推断环氧六氢茚二酮（3）的分子构型带有β-CH₃和β-环氧.化合物2中的甲基和环氧基均为β构型,与3相似.因此Danishefsky等由核磁共振所推断的关于2的分子构型中的α环氧应校正为β环氧.更多还原

【Abstract】 The crystal structures and molecular configurations of 3aβ-hydroxy-4α-chloro-7aβ-methylperhydroindan-1, 5-dione （1） and 4aβ, 5β-epoxy-8aβ-methyldecalin-l, 6-dione（2） have been determined by X-ray crystal structure analysis. The crystals of compound 1 belong to orthorhombic, the space group is Pbca, with α=10.439 （1）, b= 19.950（2）, c=9.455（1）A, Z=8. The crystals of compound 2 are monoclinic, the space group is P2₁/c with α=8.355（2）, b=9.221（2）, c=25.801（4）A, β=94.19（1）°,Z=8. The X-ray diffraction data of both compounds were collected on RASA-IIS four-circle diffractometer. Both crystal structures were solved by direct method and refined by blockdiagonal least-squares method to the R values of 0.043 and 0.064 for 1810 and 1804 independent reflections for compound 1 and 2 respectively. The molecule of 1 possesses α-chloro, β-methyl and β-hydroxyl groups. The molecular configuration of 3aβ, 4β-epoxy-7aβ-methylperhydroindan-1, 5-dione （3） has been deduced from that of compound 1, with β-methyl and β-epoxy groups. The crystal structure of compound 2 shows that both methyl and epoxy groups are in β-configuration. Therefore, the α-epoxy group in molecules of 2, deduced from NMR by Danishefsky et al., should be revised.更多还原