Synthesis and Crystal Structure of N,N'-Diphenyl-3, 6-diethyl-1,4-dihydro-s-tetrazine-1,4-dicarbonamide

The crystal structure of the title compound N,N-bisphenyl-3,6-diethyl-1,4- dihydro-s-tetrazine-1,4-dicarbonamide (C20H22N6O2, Mr = 378.44) has been prepared and determi- ned by single-crystal X-ray diffraction. The crystal is of orthorhombic, space group Pbca with a = 16.287(2), b = 11.347(4), c = 20.975(4) ? V = 3876.4(16) ?, Z = 8, Dc = 1.297 g/cm3, F(000) = 1600, m = 0.088 mm-1, MoKa radiation (l = 0.71073 ?. The structure was refined to R = 0.0337 and wR = 0.1038 for 1952 observed reflections with I > 2s(I). X-ray diffraction analysis reveals that two amide groups are located at the 1 and 4 positions, and the tetrazine ring itself shows a boat conformation.