Crystal structure, Hirshfeld surfaces and energy framework studies of a biologically active compound (3E)-3-(2,3,4-trimethoxyphenyl) methylidene)-2,3-dihydro-4H-1-benzopyran-4-one

Abstract

The title compound, C19H18O2, has been synthesized using the Claisen-Schmidt condensation reaction from the mixture of 2,3 dihydro-4H-1-benzopyran-4-one and 2,3,4-trimethoxyphenyl methylidene in the presence of ethanol as solvent. The synthesized crystal was characterized for its 3D structure and the structural parameters were elucidated via the X-ray diffraction (XRD) method, which was in the normal range. Hirshfeld surfaces, 2D fingerprint plots, and energy frameworks were generated for visualizing and quantifying the various molecular interactions, the contributions due to the chemical species of the molecule to the total Hirshfeld surface, and the molecular stabilizing energies, respectively. The material has also been screened for its cytotoxic effect on normal cell lines (VERO) and anticancer activity on breast cancer cell lines (MCF-7). The results of the biological screening exhibit less cytotoxic effect and highly absolute anticancer ability and thus the material can be a potential candidate for pharmaceutical applications.