Crystal structure of 2-(6-chloro-4-P-tolylamino)pyrido[3,2-d]pyrimidin-1-ium-1-yl)acetate oxonium bromide

The crystals of 2-(6-chloro-4-(p-tolylamino)pyrido3,2-d]pyrimidin-1-ium-1-yl)acetate (zwitterionic form) oxonium bromide, C₁₆H₁₃ClN₄O₂·Br⁻·H₃O⁺ (I) were prepared and studied by single-crystal X-ray diffraction method. The compound crystallizes in the triclinic space group P-1 with a = 8.3121(8) ?, b = 9.3885(8) ?, c = 13.2903(12)?, α = 106.788(2)°, β = 95.204(3)°, γ = 110.871(2)°, V = 905.81(14) ?³, Z = 2; final R = 0.053, wR2 = 0.150. It is interesting that methylene C in the BrCH₂COOH molecule binds to the N1 of the pyrimidine ring. In the crystal studied, two neighboring organic molecules are connected by hydrogen bonds through carboxylate oxygen, oxonium and bromide ions to form a dimer.