A novel chalcone derivative (2E)-3-(2,3-dimethoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one (3DPNP) has been synthesized and crystals have been grown by slow solvent evaporation solution growth technique. The crystals were characterized by FTIR, 1H NMR, DSC, TGA and single crystal X-ray diffraction methods. The crystals are thermally stable up to 143.5 °C. The compound crystalizes in the monoclinic system, in centrosymmetric space group P21/n with unit cell parameters a == 8.6125(3) Å b == 12.3005(4) Å c == 14.8416(5) Å α == γ == 90.00° β == 103.97(2)° Z == 4, V == 1525.79(9) Å3. The C–H…O intermolecular hydrogen bonding interactions stabilizes the crystal structure. Further the Hirshfeld surface analysis facilitates the study of the nature of intermolecular interactions and fingerprint plots provide the information about the percentage contribution from each individual contact.
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