Crystal Structure of 2-(6-chloro-4-(p-tolylamino)pyrido[3,2-d]pyrimidin-1-ium-1-yl)acetate Oxonium Bromide
L. Shen, F.L. Zhang
Keywords: pyridopyrimidine derivatives, quaternary ammonium salts, crystal structure, hydrogen bond
Pages: 410-412
Abstract
The crystals of 2-(6-chloro-4-(p-tolylamino)pyrido[3,2-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) Å, α = 106.788(2), β = 95.204(3), γ = 110.871(2)°, V = 905.81(14) Å3, 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.
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