Molecular Structure in the Solid State (X-Ray Crystallography) and in Solution (1H and 13C Nuclear Magnetic Resonance Spectroscopy) of 1,3-Diazetidines and Pentasubstituted Biguanides. X-Ray Molecular Structure of 2,4-Bis-(6-methyl-3-methylthio-5-oxo-4,5-dihydro-1,2,4-triazin-4-yl)-...

DOI: 10.1039/P29900001859

Source and publish data:

Journal of the Chemical Society. Perkin transactions II p. 1859 - 1869 (1990)

Update date:2022-08-05

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Authors:

Claramunt, Rosa M.

Foces-Foces, Maria de la Concepcion

Cano, Felix Hernandez

Fruchier, Alain

Molina, Pedro

et al. et al.

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Article abstract of DOI:10.1039/P29900001859

The molecular structures of a hexa- and a penta-substituted biguanide have been solved by X-ray crystallography: compound (9c) disubstituted at N(5) by (as) a piperidine ring, and compound (11b) monosubstituted at N(5) by a dimethylamino group.The X-ray structures can be used to explain the 1H and 13C NMR behaviour observed for these and related compounds.Consideration of the intramolecular hydrogen bonds between the NH and C=O groups is essential for the determination of the structure and spectroscopic properties of biguanides.In addition, the precursor diazetidines have also been studied by NMR spectroscopy: the Z,Z-isomer is always the most abundant, but minor quantities of the E,E-isomer can be observed.

Full text of DOI:10.1039/P29900001859

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