Molecular structure of a zwitter-ionic 2-piperidinyl-4-dinitromethyl-1,3,5-triazin×(1H, 5H)-6-one salt

Author： Bakharev V.   Gidaspov A.   Kosareva E.  

Publisher： Springer Publishing Company

ISSN： 0022-4766

Source： Journal of Structural Chemistry, Vol.48, Iss.1, 2007-01, pp. : 181-185

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Abstract

A zwitter-ionic salt 2-piperidinyl-4-dinitromethyl-1,3,5-triazin(1H,5H)-6-one is studied by the single crystal X-ray analysis. The crystals are monoclinic: a = 11.526(1) Å, b = 9.211(1) Å, c = 12.182(1) Å; β = 110.69(1)°, V = 1209.9(2) Å3, space group P21/n; Z = 4, ρcalc = 1.560 g/cm3. The transformation of the dinitromethyl fragment conformation, the conjugation of one of nitrogroups with the 1,3,5-triazine ring, and an intramolecular hydrogen bond are revealed. The 1,3,5-triazine cycle is strongly distorted due to lactam-lactim tautomerism.

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