Crystal Growth and Structure Determination of a Newly Synthesised Chalcone Derivative with Hirshfeld Surface Analysis and Energy Frame Work: (2e,4e)-5-(4-(Dimethylamino)Phenyl)-1-(Naphthalen-2-Yl)Penta-2,4-Dien-1-One

Abstract

A new chalcone derivative (2E, 4E)-5-(4-(dimethylamino) phenyl)-1-(naphthalen-2-yl) penta-2,4-dien-1-one (DPNP) has been synthesized using Claisen-Schmidt condensation reaction using the slow evaporation method at ambient temperature. The 3D crystal structure was solved using the single-crystal X-ray diffraction method (XRD). XRD study reveals that the title compound crystallizes in a monoclinic crystal system with centrosymmetric space group P21/c with lattice parameters; a = 17.1467(10), b = 11.0395(7), c = 9.5821(5) Å β= 98.43(2)°. The packing diagram shows that the adjacent molecules are linked through a pair of C-H···O hydrogen bonds forming an inversion dimer. Hirshfeld surface mapped over the properties such as dnorm, Electrostatic potential, shape index, curvedness, and energy framework were also analyzed. The in-silico investigation of the title molecule discloses the efficacious for use as a drug in inhibiting breast Cancer.