Crystal Structure of 6-Bromo-1,2,4-triazin-3,5(2H,4H)-dione

Abstract

The title compound, C3H2BrN3O2, bearing an H2O molecule, crystallizes in the monoclinic space group P21/c with a = 11.3794(7), b = 6.7248(6), c = 8.6383(10)A, β = 98.792(5)°, V = 653.27(10)A3 and Z = 4, resulting in a density, Dcalc, of 2.135 g/cm3. Each 1,2,4-triazine molecule is linked with seven adjacent molecules, including three H2O molecules. The molecules of the title compound are linked by a combination of extensive N-H…O, O-H…O intermolecular hydrogen bonds and N…Br interactions, leading to a continuous wave framework structure. The framework layers are further stabilized by intermolecular short contacts: N…O, C…O and Br…C.