一个取代的三环1,5-苯并二氮杂卓的晶体结构和构 象分析2

用单晶X射线衍射方法测定了6-苯甲酰基-5-(邻氯苯基)-2,3,3a,4,5,6-六氢-3a-苯基-(1,2,3-三乙酸乙酯基)-1H-吡咯啉1,2-a]1,5-]苯并二氮杂卓的晶体结构。单斜晶系，空间群P2~1/c，a=1.3235(5)nm，b=1.7142(6)nm，c=1.6204(6)nm，β=100.49(3)°，Z=4，最终偏离因子R=0.062，R~w=0.075。晶体结构测定结果表明分子中二氮杂卓七元环采取船式构象，动力学模拟退火计算结果的最低能量构象为椅式，两者的能量差不大，表明这种船式<－>椅式的变化是非常容易发生的。

Crystal structure and conformational analysis of a substituted tricyclic 1,5-benzodiazepine 2

The crystal structure of 6-benzoyl-5-(o-chlorophenyl) -2,3,3a,4,5,6- hexahydro-3a-phenyl-1,2,3-trithoxycarbonyl-1H -pyrrolo1,2-a]1,5-] benzodiazepine was determined using X-ray diffraction. Monoclinic, a=1.3235(5) nm, b=1.7142(6) nm, c=1.6204(6) nm, β=100.49(3)°, Z=4, converged factor R=0.062 and R~w=0.075. The seven-membered ring adopts a boat-like conformation in the crystal structure, while the molecular dynamic simulated annealing shows that the conformation of lowest energy is a chair. It is for the boat-and chair-conformation to change into each other, because the energy difference between them is quite small.