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Supramolecular architectures in multicomponent crystals of imidazole-based drugs and trithiocyanuric acid.

Anna BenMarta HoelmLilianna Chęcińska
Published in: Acta crystallographica Section B, Structural science, crystal engineering and materials (2024)
The structures of three multicomponent crystals formed with imidazole-based drugs, namely metronidazole, ketoconazole and miconazole, in conjunction with trithiocyanuric acid are characterized. Each of the obtained adducts represents a different category of crystalline molecular forms: a cocrystal, a salt and a cocrystal of salt. The structural analysis revealed that in all cases, the N-H...N hydrogen bond is responsible for the formation of acid-base pairs, regardless of whether proton transfer occurs or not, and these molecular pairs are combined to form unique supramolecular motifs by centrosymmetric N-H...S interactions between acid molecules. The complex intermolecular forces acting in characteristic patterns are discussed from the geometric and energetic perspectives, involving Hirshfeld surface analysis, pairwise energy estimation, and natural bond orbital calculations.
Keyphrases
  • high resolution
  • single molecule
  • energy transfer
  • mass spectrometry