SYNTHESIS, CRYSTAL STRUCTURE, HIRSHFELD SURFACE, ENERGY FRAMEWORK, AND MOLECULAR DOCKING ANALYSIS OF DIACRYLATE

Abstract

The title compound has been synthesized, characterized by 1H NMR,13CNMR, Distortionless Enhancement by
Polarization Transfer (DEPT 135 NMR), HR mass spectral analysis, and the structure was confirmed by single crystal Xray
diffraction studies, crystallizes in the triclinic crystal system in P-1 space group with unit cell parameters a =
4.7737(2) Å, b =8.8996(3) Å, c = 10.2405(3) Å, α =88.998(2)°, β =88.137(2)° , γ = 76.316(2)°. The structure
has been solved by direct methods and refined by full matrix least squares procedures to a final R value of 0.048 for 1468
observed reflections. The significant difference in the bond lengths is attributed to the partial contribution from the O-
_C=O+_C resonance structure of the O1-C7-O2-C8 group. The crystal packing shows the absence of inter-molecular
hydrogen bonding. The crystal packing was analyzed using Hirshfeld surfaces method using 2D fingerprint plots and
electrostatic potential surfaces. Energy framework calculations were used to analyze and visualize the three dimensional
network of the crystal packing. The dispersion energy framework is dominant over the entire energy framework.
Molecular docking studies show that the compounds exhibits anti-tumor activity.