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

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

Costa, F.N.; Silva, T.F.; Sato, J.A.P.; Barroso, R.C.; Braz, D.; Lima, L.M.; Barreiro, E. J. Barreiro; Ferreira, F. F.

Abstract:

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 CuKα1 (λ = 1.54056 Å) wavelength. LASSBio-1733 crystallizes in an orthorhombic crystal system, space group P212121, with unit-cell dimensions a = 25.2049(13) Å, b = 10.2952(6) Å, c = 5.2333(3) Å, α = β = γ = 90 °, V = 1357.99(13) Å3. 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.

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 CuKα1 (λ = 1.54056 Å) wavelength. LASSBio-1733 crystallizes in an orthorhombic crystal system, space group P212121, with unit-cell dimensions a = 25.2049(13) Å, b = 10.2952(6) Å, c = 5.2333(3) Å, α = β = γ = 90 °, V = 1357.99(13) Å3. 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.

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DOI: 10.5151/phypro-sic100-045

Como citar:

Costa, F.N.; Silva, T.F.; Sato, J.A.P.; Barroso, R.C.; Braz, D.; Lima, L.M.; Barreiro, E. J. Barreiro; Ferreira, F. F.; "CRYSTAL STRUCTURE DETERMINATION OF A N-ACYLHYDRAZONE DERIVATIVE: LASSBIO-1733", p-45-45. In: Proceedings of the International Symposium on Crystallography [Blucher Physics Proceedings, v.1, n.3]. São Paulo: Blucher, 2015.
ISSN 23582359, DOI 10.5151/phypro-sic100-045