Synthesis, crystal structure, ATR-FTIR, FT-Raman and UV spectra, structural and spectroscopic analysis of (3E)‐4‐[4‐(dimethylamine)phenyl]but‐3‐en‐2‐one

• Characterization of a chalcone with potential use in the synthesis of analgesic. • Crystalline structure was determined by single-crystal X-ray diffraction. • Hirshfeld surfaces analyses were presented. • DFT studies were done. • Complete vibrational assignment was presented. Chalcones are a large and promising source of molecules that can be used for drug development, as they have a wide variety of pharmacological activities associated with their structural diversity. In this work, the chalcone named (3 E )‐4‐[4‐(dimethylamine)phenyl]but‐3‐en‐2‐one (DMAP) was synthesized, crystallized, and characterized by single-crystal X-Ray Diffraction (XRD), Fourier Transform Raman (FT-Raman), Attenuated Total Reflection Fourier Transform Infrared (ATR-FTIR), and Ultraviolet-visible (UV–Vis) spectroscopy. Theoretical calculations of quantum chemistry were performed to obtain data regarding normal vibration modes, dipole moment, frontier molecular orbitals, quantum chemical parameters, molecular electrostatic potential map, Hirshfeld surfaces, and theoretical UV–vis spectrum. In contrast to most chalcones which are formed by two aromatic rings, the DMAP is formed by only one aromatic ring. The crystal of DMAP at 300 K has orthorhombic symmetry with space group P2 1 2 1 2 1 with four molecules per unit cell. The crystalline structure is stabilized by two intermolecular short contacts, both involving the dimethylamine group. In the direction of the crystallographic a -axis, the molecules are arranged to form layers.