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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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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]
Total Authors: 7
[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
Total Affiliations: 5
Document type: Journal article
Source: Powder Diffraction; v. 28, n. 2, p. S491-S509, SEP 2013.
Web of Science Citations: 10

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)

FAPESP's process: 08/10537-3 - Study of crystalline pharmaceuticals polymorphs by X-ray powder diffraction and the Rietveld method
Grantee:Fabio Furlan Ferreira
Support type: Research Grants - Young Investigators Grants