Synthesis, crystal structure studies and Hirshfeld surface analysis of 6-chloro-7-hydroxy-4-methyl-2 H -chromen-2-one

Abstract

Abstract The title compound 6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one, a coumarin derivative was synthesized and characterized by using spectroscopic tools such as mass spectra, NMR (1H and 13C) and finally the structure was confirmed by the single crystal X-ray diffraction studies. The title compound (C10H7ClO3) crystallized in the monoclinic crystal system, with the space group P21/n. The cell parameters were confirmed by both powder and single crystal X-ray diffraction studies. The molecule is planar with all the substituents at the same plane of the coumarin moiety. The crystal and molecular structure of the title compound is stabilized by inter molecular O H⋯O and C H⋯O hydrogen bonds. The structure also exhibits C Cl⋯Cg halogen bond interactions and π⋯π stacking interactions, which contributes to the crystal packing. Further, Hirshfeld surface analysis was carried out to understand the intermolecular interactions along with their graphical visualization through 2D fingerprint plots.