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<p>A crystal chemical analysis of 264 ROY (C<sub>12</sub>H<sub>9</sub>N<sub>3</sub>O<sub>2</sub>S) polymorphs recently identified using computational crystal structure prediction (CSP) was performed with the method of molecular Voronoi–Dirichlet (VD) polyhedra. Comparison of the predicted and experimentally characterized ROY forms showed that the spectra of intramolecular interactions, which determine the conformation of the molecules, differ for all 15 known pairs of respective molecular VD polyhedra. According to the data obtained, the primary reason for the identified differences is that the experimental structures were studied in the range of 100–300&#xa0;K and take into account the effect of thermal expansion, whereas CSP methods predict the equilibrium geometry at 0&#xa0;K. It was found that all 312 (including 267 predicted) crystallographically different molecular VD polyhedra have unique combinations of intermolecular interactions, although, according to the k-Ф criterion, only 278 different ROY conformers were identified. The new more detailed type of (RF, d) distributions, where different types of contacts (H⋯C, C⋯C, etc.) are color coded, is presented. It is shown that the crystal-structural landscape, which from the standpoint of the molecular VD polyhedra characterizes the features of intramolecular noncovalent interactions in the structures of ROY crystals, can be used for crystal chemical evaluation of the number of polymorphs that still remain undiscovered.</p>

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Features of the crystal-structural landscape of noncovalent interactions in predicted and experimentally studied forms of ROY

  • 期刊论文

  • 发表日期：

    2026年2月11日

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  • Viktor N. Serezhkin,
  • Anton V. Savchenkov

摘要

A crystal chemical analysis of 264 ROY (C12H9N3O2S) polymorphs recently identified using computational crystal structure prediction (CSP) was performed with the method of molecular Voronoi–Dirichlet (VD) polyhedra. Comparison of the predicted and experimentally characterized ROY forms showed that the spectra of intramolecular interactions, which determine the conformation of the molecules, differ for all 15 known pairs of respective molecular VD polyhedra. According to the data obtained, the primary reason for the identified differences is that the experimental structures were studied in the range of 100–300 K and take into account the effect of thermal expansion, whereas CSP methods predict the equilibrium geometry at 0 K. It was found that all 312 (including 267 predicted) crystallographically different molecular VD polyhedra have unique combinations of intermolecular interactions, although, according to the k-Ф criterion, only 278 different ROY conformers were identified. The new more detailed type of (RF, d) distributions, where different types of contacts (H⋯C, C⋯C, etc.) are color coded, is presented. It is shown that the crystal-structural landscape, which from the standpoint of the molecular VD polyhedra characterizes the features of intramolecular noncovalent interactions in the structures of ROY crystals, can be used for crystal chemical evaluation of the number of polymorphs that still remain undiscovered.