二乙酰基四硝基六氮杂异伍兹烷分子和晶体结构

Molecular and Crystal Structure of Diacetyltetranitrohexaazaisowurtzitane (DATN)

测定了制备 CL- 2 0的中间体二乙酰基四硝基六氮杂异伍兹烷 (DATN)的晶体结构 ,发现其分子中两个乙酰基处于笼子的一个七元环上 ,因而可以认为

Diacetyltetranitrohexaazaisowurtzitane (DATN), the intermediate in the preparation of CL 20, has been determined by single crystal X ray diffraction. It is a monoclinic, space group P2 1/n with a= 0.8545 (2) nm, b= 1.3170(3) nm, c= 1.5012(3) nm, and α=90°,β= 105.66(3)° ,γ= 90° ; Z=4, D c= 1.765 g/cm 3,R= 0.0381 , R W= 0.0995 for 2857 reflections. Due to the two acetyls lying in a seven numbered ring of caged structure, the formation of DATN was considered to be a stereo selective reaction.