Crystal Structure of 3-Amino-2-benzyl-6-bromo-1,2,4-triazin-5(2H)-one

抄録

X-ray structural investigations have been carried out for the title compound, 3-amino-2-benzyl-6-bromo-1,2,4-triazin-5(2H)-one (1-benzyl-5-bromo-6-azaisocytosine), molecular formula C₁₀H₉BrN₄O, which crystallizes in the monoclinic space group P2₁/n with a = 12.3645(1)Å, b = 6.9011(1)Å, c = 14.0685(2)Å, β = 111.947(1)°, V = 1113.45(2)ų and Z = 4, resulting in a density, D_calc, of 1.677 g/cm³. The title compound is linked by extensive intermolecular N-H…N hydrogen bonding [graph set R₂²(8)] and N-H…O hydrogen bonding [graph set C₁¹(6)].