脱氧异氢化青蒿乙素的晶体属于单斜晶系,空间群为P2_1,晶胞参数α=16.262,b=8.304,c=10.679A,β=108.08°,晶胞内分子数Z=4,D_c=1.519g·cm~(-3)。用MULTAN-78测定其分子粗结构模型,通过块对角矩阵最小二乘法进行修正,最后R=0.073。根据原子在三维空间的分布,确定分子中两个六元环为顺式联接,结构如下式所示: The crystal of deoxygenated isoniazid belongs to the monoclinic system with the space group P2_1, unit cell parameters α = 16.262, b = 8.304, c = 10.679A, β = 108.08 °, the intracellular number of molecules Z = 4, D_c = 1.519g · cm ~ (-3). The molecular structure model was determined by MULTAN-78 and corrected by block diagonal matrix least squares method, finally R = 0.073. According to the distribution of atoms in three-dimensional space, the two six-membered rings in the molecule are determined to be cis-coupled. The structure is shown as follows: