双环[3.3.0]-3,7-辛二烯-2,6-二酮晶体的分子结构

• 作 者: 吴光 王博义 郑培菊 黄邦洲 吴世晖
• 机 构: 复旦大学分析测试中心,复旦大学分析测试中心,复旦大学分析测试中心,复旦大学化学系,复旦大学化学系 上海,上海,上海,上海,上海
• 出 处: 有机化学
• 发表日期: 1987年01期
• 关键词: 辛二烯 双环 二酮 双环[3.3.0]-3 单晶衍射仪 7-辛二烯-2 反射点 6-二酮 最小二乘法 三斜晶系

利用 Enraf-Nonius CAD4四圆单晶衍射仪测定了双环[3.3.0]-3,7-辛二烯-2,6-二酮(2)的单晶结构,晶体属三斜晶系,空间群为 PI,晶胞参数为:a=6.596(2)(?),b=7.414(1)(?),c=7.359(1)(?),α=106.64(1)°,β=100.17(1)°,γ=98.44(1)°,ν=331.9((?)~3),Ζ=2。用直接法得到分子的粗结构。对1013个可观察反射点用全矩阵最小二乘法修正,最后得R=0.060,结构测定的结果证实:两个五员环自成一个平面,两平面间夹角为117.3°。

The single crystal structure of bicyclo [3.3.0] -3,7-octadiene-2,6-dione (2) was determined by Enraf-Nonius CAD4 four-circle single crystal diffractometer. The group is PI and the unit cell parameters are: a = 6.596 (2) (?), B = 7.414 (1) ?, c = 7.359 1,? = 106.64 1, (1) °, γ = 98.44 (1) °, ν = 331.9 ((?) ~ 3), Z = 2. The crude structure of the molecule is obtained using the direct method. The 1013 observable reflection points were corrected by the full matrix least square method. Finally, R = 0.060. The results of the structure determination confirmed that the two five-member rings form a plane with an angle of 117.3 ° between the two planes.