二乙酰基四硝基六氮杂异伍兹烷分子和晶体结构

摘要

测定了制备CL-20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DATN的生成是个高度立体选择性反应。%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 P21/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, Dc=1.765g/cm3,R=0.0381, RW=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.