Packing of Two Independent Molecules: 3-Amino-2-benzyl-6-bromo-1,2,4-triazin-5(2H)-one

摘要

The two independent molecules in a single crystal of the title compound, 3-amino-2-benzyl-6-bromo-1,2,4-triazin-5(2H)-one (C₁₀H₉BrN₄O), was determined by X-ray crystallography. The compound was grown from a protic polar solvent, EtOH, and crystallized in an orthorhombic system. It was characterized as follows: Pbca, a = 23.6829(13)?, b = 7.5558(4)?, c = 24.1777(13)?, V = 4326.4(4)?3 and Z = 16, resulting in a density, D_calc, of 1.726 g/cm3. The hydrogen-bonding systems assemble with N-H···O [graph set C1₁(6)], N-H···N [graph set R2₂(8)], and N-H···N combine with N-H···O [graph set R4₄(12)].