摘要
The new title compound, 1-benzoyl-3,6-diphenyl-1,4-dihydro-1,2,4,5-tetrazine （C21H16N4O, Mr = 340.38）, has been prepared and its crystal structure can not be confirmed by the results of MS, elemental analysis, IR spectrum and 1H NMR spectrum, but determined by X-ray diffraction. The title compound crystallizes in an orthorhombic space group P212121 with a = 7.1100（19）, b = 12.115（3）, c = 19.884（6）, V = 1712.7（8）3, Z = 4, Dc = 1.320 g/cm3, F（000） = 712, μ = 0.085 mm-1, MoKa radiation （λ = 0.71073）, R = 0.0334 and wR = 0.0845 for 2254 observed reflections with I 〉 2σ（I）. X-ray diffraction analysis reveals that the central tetrazine adopts an unsymmetrical boat conformation. According to the bond lengths of tetrazine ring, the molecule should be 1,4-dihydro-1,2,4,5-tetrazine, rather than 1,2-dihydro-1,2,4,5-tetrazine. The crystal structure is stabilized mainly by intermolecular N-H···O hydrogen bonds.
The new title compound, 1-benzoyl-3,6-diphenyl-1,4-dihydro-1,2,4,5-tetrazine （C21H16N4O, Mr = 340.38）, has been prepared and its crystal structure can not be confirmed by the results of MS, elemental analysis, IR spectrum and 1H NMR spectrum, but determined by X-ray diffraction. The title compound crystallizes in an orthorhombic space group P212121 with a = 7.1100（19）, b = 12.115（3）, c = 19.884（6）, V = 1712.7（8）3, Z = 4, Dc = 1.320 g/cm3, F（000） = 712, μ = 0.085 mm-1, MoKa radiation （λ = 0.71073）, R = 0.0334 and wR = 0.0845 for 2254 observed reflections with I 〉 2σ（I）. X-ray diffraction analysis reveals that the central tetrazine adopts an unsymmetrical boat conformation. According to the bond lengths of tetrazine ring, the molecule should be 1,4-dihydro-1,2,4,5-tetrazine, rather than 1,2-dihydro-1,2,4,5-tetrazine. The crystal structure is stabilized mainly by intermolecular N-H···O hydrogen bonds.
基金
supported by the National Natural Science Foundation of China (20802069/B020601)
Science Foundation for the Excellent Youth Scholars of Department of Education of Zhejiang Province
