Difração de raios X por policristais: uma ferramenta para caracterização e determinação estrutural do protótipo a fármaco LASSBio-1755

• Autor(a) principal: Bastos, Isadora Tairinne de Sena
• Data de Publicação: 2014
• Tipo de documento: Dissertação
• Idioma: por
• Título da fonte: Biblioteca Digital de Teses e Dissertações da UERJ
• Texto Completo: http://www.bdtd.uerj.br/handle/1/12938
• topic: N-acylhydrazones; Structure determination; Powder diffraction; N-acilidrazônas; Determinação estrutural; Difração de raios X por policristais; CNPQ::CIENCIAS EXATAS E DA TERRA::FISICA::FISICA DA MATERIA CONDENSADA

New drug prototypes are constantly being synthesized and many others crystal structures are still unknown. As important as the design and synthesis of new drugs is their structural characterization, since the structure conformation) can be directly related to the therapeutic action. The use of X-ray diffraction has been very important in the structural determination of new synthesized compounds. In this work we determined the crystal structure of LASSBio-1755 with X-ray powder diffraction data. This compound was synthesized in the Laboratory of Evaluation and Synthesis of Bioactive Substances (LASSBio®) of the Federal University do Rio de Janeiro. The compound LASSBio-1755 belongs to a new class of cycloalkyl-N-acylhydrazonic compounds planned for the development of derivatives with antinociceptive and anti-inflammatory activities. This compound crystallized in a triclinic system (P ), with unit cell parameters a = 4,86647(9) Å, b = 9,3108(2) Å, c = 11,3402(2) Å, α = 106,649(1)°, β = 101,958(1)°, γ = 82,629(2)° and V = 480,30(2) Å3. The crystal structure of LASSBio-1755 consists of two formula units per unit cell (Z = 2), thus accommodating one molecule in the asymmetric unit (Z' = 1). The Rietveld method was used to refine the crystal structure and the goodness-of-fit indicator as well as Rfactors were χ2 = 1.131, RBragg = 0,856%, Rwp = 4,174% and Rexp= 3,692%. Differential scanning calorimetry, thermogravimetric analysis and Fourier transform infrared spectroscopy techniques were also used to analyze the compound LASSBio-1755 and their results corroborate those obtained through the technique of X-ray diffraction by polycrystals.