Molecular structure of a zwitter-ionic 2-piperidinyl-4-dinitromethyl-1,3,5-triazin×(1H, 5H)-6-one salt |
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Authors: | V. V. Bakharev A. A. Gidaspov E. A. Kosareva |
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Affiliation: | (1) Samara State Technical University, Samara |
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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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Keywords: | organic chemistry molecular structure zwitter-ionic salt of 2-piperidinyl-4-dinitromethyl-1,3,5-triazin(1H, 5H)-6-one |
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