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

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.