N,N'-双苯基-3,6-二甲基-1,4-二氢-S-四嗪-1,4-二甲酰胺的晶体结构

Crystal Structure of N,N' -Diphenyl-3,6-dimethyl-1,4-dihydro-S-tetrazine-1,4-dicarboamide

苯基异氰酸酯与3,6-二甲基-1,6-二氢-S-四嗪反应生成标题化合物（C18H18N6O2,Mr=350.38）。经X-射线单晶结构分析表明此晶体属于单斜晶系,P21/c空间群,a=9.348（2）,b=6.860（6）,c=27.929（7） A,β=94.57（2）°,V=1785.3A3,Z=4,μ=0.090mm-1,Dc=1.304g/cm3,F（000）=736。结果表明该化合物的2个酰胺基接在S-四嗪环的1,4位,而四嗪环本身呈船式构象,不具有同芳香性,分子间存在氢键相互作用。

The title compound is crystallized in the monoclinic, space group P2(1)/c with a = 9.348(2), b = 6.860(6), c = 27.929(7) Angstrom, beta = 94.579(2)degrees, V = 1785.3 Angstrom(3), Z = 4, mu = 0.090 mm(-1), D-c = 1.304 g/cm(3) and F(000) = 736. The final R is 0.0668 for 10 12 observed reflections. The molecular structure shows that two amide groups are located at 1 and 4 positions, and the tetrazine ring itself has a boat conformation without homoaromaticity. Some intermolecular hydrogen bonds are found in the crystal structure.