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Abstract <p>Heterocycles and fluorinated molecules are promising scaffolds in medicinal chemistry, and they show diverse biological activities. Here we report single crystal X-ray diffraction studies-based solid-state structure of the title compound. The molecule contains both fluorine and a heterocyclic benzoxazinone ring. The compound crystallizes in an orthorhombic crystal system with <i>a</i>&#xa0;=&#xa0;11.8840(9)&#xa0;Ǻ, <i>b</i>&#xa0;=&#xa0;13.6457(10)&#xa0;Ǻ, and <i>c</i>&#xa0;=&#xa0;21.0597(17)&#xa0;Ǻ. It belongs to the chiral space group <i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub> having two molecules in the asymmetric unit. The molecules in the crystal lattices are packed through weak intermolecular C–H⋯O interactions. Based on Hirshfeld surface analysis, most of the non-covalent interactions are from O⋯H/H⋯O, C⋯H/H⋯C, and F⋯H/H⋯F contacts. The molecule may exhibit biological properties, and the studies are under consideration.</p>

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Supramolecular Insight and Hirshfeld Surface Analysis of (S)-tert-Butyl 2-(5-fluoro-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)Pyrrolidine-1-Carboxylate in the Crystal State Stabilized by Weak C–H⋯O Interactions

  • 期刊论文

  • 发表日期：

    2025年5月1日

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  • K. Patel,
  • S. Karmakar,
  • P. Chauhan,
  • S. K. H. Shah,
  • P. Prabhakaran

摘要

Abstract

Heterocycles and fluorinated molecules are promising scaffolds in medicinal chemistry, and they show diverse biological activities. Here we report single crystal X-ray diffraction studies-based solid-state structure of the title compound. The molecule contains both fluorine and a heterocyclic benzoxazinone ring. The compound crystallizes in an orthorhombic crystal system with a = 11.8840(9) Ǻ, b = 13.6457(10) Ǻ, and c = 21.0597(17) Ǻ. It belongs to the chiral space group P212121 having two molecules in the asymmetric unit. The molecules in the crystal lattices are packed through weak intermolecular C–H⋯O interactions. Based on Hirshfeld surface analysis, most of the non-covalent interactions are from O⋯H/H⋯O, C⋯H/H⋯C, and F⋯H/H⋯F contacts. The molecule may exhibit biological properties, and the studies are under consideration.