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The methodology of structure determination from X-ray diffraction data has been employed as a tool able to define the configurational and conformational aspects of the new bioactive compounds, which are directly related to the biological activity. In this work, X-ray powder diffraction (XRPD) was used to carry out the crystal structure determination of LASSBio-1733, which was initially obtained as part of a project of synthesis of novel anti-inflammatory and analgesic leads with a N-acylhydrazone scaffold. The measurements were performed at room temperature on a Stoe STADI-P powder diffractometer in transmission geometry by using a CuKα 1 (λ = 1.54056 A) wavelength. LASSBio-1733 crystallizes in an orthorhombic crystal system, space group P2 1 2 1 2 1 , with unit-cell dimensions a = 25.2049(13) A, b = 10.2952(6) A, c = 5.2333(3) A, α = β = γ = 90 °, V = 1357.99(13) A 3 . The structure was energy-minimised with dispersion-corrected density functional theory (DFT-D). 1 Additionally, other experimental techniques were employed in characterization of this compound.

CRYSTAL STRUCTURE DETERMINATION OF A N-ACYLHYDRAZONE DERIVATIVE: LASSBIO-1733