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<p>Two crystalline modifications of ethyl-(<i>Z</i>)-2-(2-chlorobenzylidene)-5-(4-chlorophenyl)-7-methyl-3-oxo-2,3-dihydro-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate were obtained. The triclinic form was obtained as a solvate, the orthorhombic form as an individual kryptoracemic form. Both forms were studied by X-ray diffraction analysis using quantum-chemical calculations. Heterochiral stacking dimers were found in triclinic crystals, while infinite stacks were formed in orthorhombic crystals through a set of secondary interactions: C–H···π and C–H···O. It was found that the formation of the kryptoracemic form is due to the conformational mobility of the ethyl fragment. Pure crystalline phases were obtained, confirmed by powder diffractometry. The DSC method was used to establish differences in the thermodynamic stability of crystalline forms.</p> Graphical abstract <p></p>

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Kryptoracemate and racemic crystal solvate of ethyl-(Z)-2-(2-chlorobenzylidene)-5-(4-chlorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate, thermodynamic characteristics of the detected phases

  • 期刊论文

  • 发表日期：

    2025年11月28日

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  • Lyubov V. Frantsuzova,
  • Roman Yu. Andriyanov,
  • Andrey A. Kozhikhov,
  • Dilyara O. Mingazhetdinova,
  • Artem S. Agarkov,
  • Alina F. Saifina,
  • Dmitry V. Zakharychev,
  • Daria P. Gerasimova

摘要

Two crystalline modifications of ethyl-(Z)-2-(2-chlorobenzylidene)-5-(4-chlorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate were obtained. The triclinic form was obtained as a solvate, the orthorhombic form as an individual kryptoracemic form. Both forms were studied by X-ray diffraction analysis using quantum-chemical calculations. Heterochiral stacking dimers were found in triclinic crystals, while infinite stacks were formed in orthorhombic crystals through a set of secondary interactions: C–H···π and C–H···O. It was found that the formation of the kryptoracemic form is due to the conformational mobility of the ethyl fragment. Pure crystalline phases were obtained, confirmed by powder diffractometry. The DSC method was used to establish differences in the thermodynamic stability of crystalline forms.

Graphical abstract