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has been cited by the following article:

• TITLE: Crystal and Molecular Structure, and Spectral Characteristics of Sodium 3,5-Bis(Hydroxyimino)-1-Methyl-2,4,6-Trioxocyclohexanide

  AUTHORS: Olga Kovalchukova, Nguyen Dinh Do, Adam Stash, Vitaly Bel’sky, Paul Strashnov, Andrew Alafinov, Oleg Volyansky, Svetlana Strashnova, Konstantin Kobrakov

  KEYWORDS: Sodium 3, 5-Bis(Hydroxyimino)-1-Methyl-2, 4, 6-Trioxocyclohexanide; Crystal Structure; IR Spectra; Electronic Absorption Spectra; Quantum Chemical Modeling

  JOURNAL NAME: Crystal Structure Theory and Applications, Vol.1 No.3, December 25, 2012

  ABSTRACT: Sodium 3,5-bis(hydroxyimino)-1-methyl-2,4,6-trioxocyclohexanide C7H5N2NaO5 (I) has been isolated as the only product of the reaction of nitrosation of methylphloroglucinol. The structure of the titled compound has been determined from single crystal X-ray diffraction data. The hydrated C7H5N2NaO52.5H2O crystallizes in the monoclinic space group C2/c, with a(?) 16.408(3); b(?) 12.446(3); c(?) 13.716(3); (o) 126.34(3). The planar organic anion exists in a triketo-dihydroxyimino form with the C–O and C–N distances from 1.220(2) to 1.271(2)? and from 1.292(2) to 1.293? respectively. In the IR spectrum of I, the sharp absorption band occurred at 1681 cm-1 due to C=O stretching indicating the strong H-interactions. The correlations of theoretical (DFT-B3LYP/aug-cc-pVDZ) and experimental UV-vis absorption spectra in neutral and alkaline ethanolic solutions showed the existence of hydroxyimino-nitroso tautomerism while ionization of I.