Molecular and crystal structure of 1-(2-hydroxyethyl)-1,2-dihydro-3,4,6-trimethyl-2-oxopyrimidinium iodide: the N-alkylation product of xymedone

Abstract

The structure of xymedone iodo methylate is determined by X-ray crystallography. The molecular and crystal structure of the compound is analyzed in comparison with xymedone whose X-ray crystallographic data have been obtained previously. The molecular and electronic structures of both compounds and noncovalent interactions in the ionic pair of xymedone iodo methylate are analyzed using the data of the quantum topological calculations. It is shown that the presence of the iodine anion results in an increase in the delocalization of the π electron density inside the heterocyclic moiety, the charge redistribution inside the molecule, and consequently, in significant distinctions in crystal packings.