Abstract
The intra- and intermolecular interactions that make a major contribution to the formation of the crystal structure were detected and characterized in the crystal of 1-[1-(methoxycarbonylmethylthio)methyl]-3,5-dimethylisocyanurate. Topological analysis of the experimental and theoretical electron density distribution was used to reveal for the first time the role of the lp(O)...π interaction in the formation of a crystal of an isocyanurate derivative and to estimate its energy. Interactions of this type were found to occur in 74% of the fully N-substituted isocyanurate structures.
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