Abstract
Hydrogen bonds and structure of drug Xymedone in different phase and aggregate states were studied using IR and Raman spectroscopy, IR microscopy, quantum chemical calculations (B3LYP/6-31G*), X-ray powder diffractometry, and DSC and TGA methods. It was found that the synthesized specimen of Xymedone powder is a mixture of two gauche-conformers. First one is bound by intermolecular hydrogen bonds and second one is stabilized by an intramolecular hydrogen bond. Upon the dissolution of Xymedone the conformational equilibrium shifted in favor of conformers of the first or second type depending on the solvent nature.
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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1187–1193, June, 2012.
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Zvereva, E.E., Vandyukova, I.I., Vandyukov, A.E. et al. IR and Raman spectra, hydrogen bonds, and conformations of N-(2-hydroxyethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyrimidine (drug Xymedone). Russ Chem Bull 61, 1199–1206 (2012). https://doi.org/10.1007/s11172-012-0163-x
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DOI: https://doi.org/10.1007/s11172-012-0163-x