一个取代的三环1,5-苯并二氮杂的晶体结构和构象分析.Ⅱ

Crystal Structure and Conformational Analysis of a Substituted Tricyclic 1,5-Benzodiazepine.Ⅱ

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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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.

The crystal structure of 6- benzoyl- 5 - ( o - chlorophenyl) -2,3,3a,4,5,6- hexahydro - 3a -phenyl - 1,2,3 - trithoxycarbonyl - 1H - pyrrolo [1,2 - a][1,5 - ] benzodiazepine was determined using X -raydiffraction.Monoclinic,P21/c,a = 1.3235(5) nm, b = 1.7142(6) nm, c = 1. 6204(6) nm, β= 100.94(3)°, Z = 4, converged factor R = 0.062 and Rw =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.