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

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, a =88.998(2)°, ß =88.137(2)° = 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. [ABSTRACT FROM AUTHOR]