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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Structure Re-determination of LASSBio-294-a cardioactive compound of the N-acylhydrazone class - using X-ray powder diffraction data

Texto completo
Autor(es):
Costa, Fanny N. [1] ; Ferreira, Fabio Furlan [2] ; da Silva, Tiago F. [3, 4] ; Barreiro, Eliezer J. [3, 4] ; Lima, Lidia M. [3, 4] ; Braz, Delson [1] ; Barroso, Regina C. [5]
Número total de Autores: 7
Afiliação do(s) autor(es):
[1] Univ Fed Rio de Janeiro, COPPE, Lab Instrumentacao Nucl, BR-21941972 Rio De Janeiro, RJ - Brazil
[2] Univ Fed ABC, CCNH, BR-09210580 Santo Andre, SP - Brazil
[3] Univ Fed Rio de Janeiro, Fac Farm, Lab Avaliacao & Sintese Subst Bioat LASSBio, BR-21941972 Rio De Janeiro, RJ - Brazil
[4] Univ Fed Rio de Janeiro, Inst Quim, Programa Posgrad Quim, BR-21941972 Rio De Janeiro, RJ - Brazil
[5] Univ Estado Rio de Janeiro UERJ, Inst Fis, BR-20550900 Rio De Janeiro, RJ - Brazil
Número total de Afiliações: 5
Tipo de documento: Artigo Científico
Fonte: Powder Diffraction; v. 28, n. 2, p. S491-S509, SEP 2013.
Citações Web of Science: 10
Resumo

Many N-acylhydrazone derivatives synthetized in LASSBio (R) cannot be prepared as single crystals of sufficient size and/or quality for structure determination to be carried out using single crystal X-ray diffraction techniques. This article highlights the opportunity for determining crystal structures of this class of compounds directly from powder diffraction data. For this task, the crystal structure of LASSBio-294 was re-determined by means of conventional X-ray powder diffraction data and so, compared with the crystal structure already determined for single crystal data. LASSBio-294 is a cardioactive compound of the N-acylhydrazone class, which can become part of the therapeutic interventions designed to decrease exertional fatigue, and, consequently, improve the quality of life of patients suffering from chronic heart failure. Its final crystal structure was refined by means of the Rietveld method (Rietveld, 1967; 1969). This drug crystallizes in a monoclinic (P2(1)/c) space group, with unit cell parameters a = 11.3413(3) angstrom, b = 12.3573(4) angstrom, c = 9.0158(3) angstrom, beta = 89.821(2)degrees, V = 1263.55(7) angstrom(3), Z = 4, Z' = 1 and rho(calc) = 1.4419(1) g cm(-3). The goodness-of-fit indicator and R-factors were, respectively: chi(2) = 1.203, R-Bragg = 0.696%, R-wp = 5.59%, R-exp = 4.65% and R-p = 4.18%. The molecules in LASSBio-294 are H-bonded along the c-axis involving the atoms N(3)-H(8)center dot center dot center dot O(4). (AU)

Processo FAPESP: 08/10537-3 - Estudo de polimorfos de fármacos cristalinos através da difração de raios X por policristais e do método de Rietveld
Beneficiário:Fabio Furlan Ferreira
Linha de fomento: Auxílio à Pesquisa - Apoio a Jovens Pesquisadores