Synthesis and Crystal Structure of N

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)A, V = 3876.4(16)A3, Z = 8, Dc = 1.297 g/cm3, F(000) = 1600,μ= 0.088 mm-1, MoK( radiation (λ= 0.71073 A). The structure was refined to R = 0.0337 and Wr = 0.1038 for 1952 observed reflections with I > 2σ(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.

作 者： 孙雅泉 胡惟孝 袁庆   作者单位： Institute of Pharmaceutical Engineering,Zhejiang University of Technology,Hangzhou,Zhejiang 310014,China  刊 名： 结构化学  ISTIC SCI PKU 英文刊名： CHINESE JOURNAL OF STRUCTURAL CHEMISTRY  年，卷(期)： 2004 23(1)  分类号： O641  关键词： 1,6-dihydro-s-tetrazine,1,4-s-tetrazine,N,N?-diphenyl-3,6-diethyl-1,4-dihydro-s- tetrazine-1,4-dicarbonamide,crystal structure  

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