Synthesis, crystal structure and noncovalent study of 1,5-Bis[1-(4-Fluorophenyl)ethylidene]-carbohidrazide

Abstract

This work is devoted to the study of the weak interactions present in the crystal packing of a new synthesized carbohidrazide derivate. The crystal structure was determined by X-Ray single crystal diffraction. The crystallographic asymmetric unit was optimized using DFT and compared with the experimental data. The nucleophilic and electrophilic regions were carried out with the molecular electrostatic potential. Hirsfeld analysis and noncovalent interaction approach were computed to quantificate the weak interactions responsible for the arrangement and stabilization of the molecular crystal packing. These approaches provides a rich representation for the analysis of noncovalent interactions in real space, in terms of the electron density and its derivates, of Van der Waals interactions, Hydrogen Bonds and the inter and intramolecular steric repulsions. The potential biological activity as an anticancer drug was tested with the molecular docking study in the catalytic center of a human Topoisomerase.