M. R. Udupa
1982
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Journal
Zeitschrift für Kristallographie - Crystalline Materials
Abstract
The crystal structure of 4-oxo-3H-2[N-(p-methoxyphenyl)inünium]6-methyl-8-(p-methoxyphenyl)-imidazo[l,2-a]l,3,5-triazine trifluoroacetate [C20H20N5O3][CF3COO]was determined by single-crystal X-ray diffraction. The compound is monoclinic, space group P21/c. The unit cell parameters are a = 10.404(3), b = 12.997(3), c = 16.511(3) A, β = 92.45(3)°, V= 2230.6Ä,Ζ = 4,Z)x = 1.463andDm = 1.44(2)g·cm". The structure was solved by direct methods, and the full-matrix least-squares refinement gave the R value of 0.060 for 2387 observed reflections. The nitrogen atom of the methoxyphenylimine group is protonated to give the univalent cation. The methyl imidazotriazinone ring system and the methoxyphenyl and the methoxyphenyliminium groups are all planar but are twisted with respect to each other. Strong hydrogen bonding is observed between the carboxylate oxygen atoms of the CF3COO~ ion and the two NH groups of the cation, one of the bonds being extremely short (O. . . Ν 2.666 Ä).