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
M. Krishna Priya
PG and Research Department of Physics, Queen Mary's College (A), Affiliated to the University of Madras, Chennai-04, Tamil Nadu, India.
D. Reuben Jonathan
Department of Chemistry, Madras Christian College, Affiliated to the University of Madras, Chennai-59, Tamilnadu, India.
K. Biruntha
Department of Physics, Bharathi Women's College, Affiliated to the University of Madras, Chennai-108, Tamil Nadu, India.
D. Angeline Shirmila
PG and Research Department of Physics, Queen Mary's College (A), Affiliated to the University of Madras, Chennai-04, Tamil Nadu, India.
K. Laavanya
PG and Research Department of Physics, Queen Mary's College (A), Affiliated to the University of Madras, Chennai-04, Tamil Nadu, India.
J. Hemalatha
PG and Research Department of Physics, Queen Mary's College (A), Affiliated to the University of Madras, Chennai-04, Tamil Nadu, India.
G. Usha *
PG and Research Department of Physics, Queen Mary's College (A), Affiliated to the University of Madras, Chennai-04, Tamil Nadu, India.
*Author to whom correspondence should be addressed.
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.
Keywords: Crystal growth, chalcone, hirshfeld surface analysis, energy frame work, docking, cancer activity.