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<p>The crystal structures of two fluorine containing heterocyclic isostructural compounds are described by single crystal X-ray diffraction technique. The crystal structures (I) and (II) are identical in all aspects except the presence of fluorine atom occupying the <i>para</i> and <i>meta</i> position of the phenyl and benzyl rings. In spite of the positional change of the fluorine atom, the structures are isomorphous in nature and they are featured by C–H…O, C–H…F, C–H…N hydrogen bonding and π…π interactions. Hirshfeld surface analysis of the structures are presented and discussed. The quantum chemical calculations (DFT) performed at B3LYP level with the two different basis sets 6-31G and 6-311++G(d,p) were compared with the experimentally (XRD) determined crystal structure. Molecular docking studies explore the biological activity of the reported structures.</p>

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Hydrogen Bonding Interactions in the Supramolecular Assembly of Fluorine Substituted Pyrrolo-Thiazine Complexes

  • 期刊论文

  • 发表日期：

    2025年12月4日

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  • R. Sribala,
  • N. Srinivasan,
  • R. V. Krishnakumar,
  • R. A. Jeyaram,
  • R. Premkumar,
  • S. Indhumathi

摘要

The crystal structures of two fluorine containing heterocyclic isostructural compounds are described by single crystal X-ray diffraction technique. The crystal structures (I) and (II) are identical in all aspects except the presence of fluorine atom occupying the para and meta position of the phenyl and benzyl rings. In spite of the positional change of the fluorine atom, the structures are isomorphous in nature and they are featured by C–H…O, C–H…F, C–H…N hydrogen bonding and π…π interactions. Hirshfeld surface analysis of the structures are presented and discussed. The quantum chemical calculations (DFT) performed at B3LYP level with the two different basis sets 6-31G and 6-311++G(d,p) were compared with the experimentally (XRD) determined crystal structure. Molecular docking studies explore the biological activity of the reported structures.