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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.)

Crystal structure of propylthiouracil determined using high-resolution synchrotron X-ray powder diffraction

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Author(s):
Ferreira, Fabio Furlan [1] ; Trindade, Antonio Carlos [2] ; Antonio, Selma Gutierrez [3] ; Paiva-Santos, Carlos de Oliveira [3]
Total Authors: 4
Affiliation:
[1] Univ Fed ABC, Ctr Ciencias Nat & Humanas, BR-09210170 Santo Andre, SP - Brazil
[2] Univ Fed Alagoas, Inst Quim & Biotecnol, BR-57072970 Maceio, AL - Brazil
[3] Univ Estadual Paulista, Depto Fis Quim, Inst Quim, BR-14801970 Araraquara, SP - Brazil
Total Affiliations: 3
Document type: Journal article
Source: CrystEngComm; v. 13, n. 17, p. 5474-5479, 2011.
Web of Science Citations: 18
Abstract

The crystal structure of propylthiouracil, a drug used in the treatment of hyperthyroidism, was determined by means of high-resolution synchrotron X-ray powder diffraction data. The Rietveld method was employed to refine the structure. This drug crystallizes in an orthorhombic (Pcab) space group, with unit cell parameters a = 28.67338(23) angstrom, b = 11.15287(6) angstrom, c = 10.66821(5) angstrom, V = 3411.59 (4) angstrom(3), Z = 16, Z' = 2, M = 170.23 g mol(-1), rho(calc) = 1.3258(1) g cm(-3). The goodness-of-fit and R-factors were, respectively: chi(2) = 1.599, R(Bragg) = 1.57%, R(wp) = 8.85% and R(exp) = 5.53%. Four hydrogen bonds involving the atoms N(6)-H(12)center dot center dot center dot S(39), N(19)-H(21)center dot center dot center dot O(41), N(27)-H(33)center dot center dot center dot S(18) and N(40)-H (42)center dot center dot center dot O(20) form a network of molecular aggregates in propylthiouracil. (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
FAPESP's process: 10/06849-0 - Medicament control through X-ray powder diffraction
Grantee:Selma Gutierrez Antonio
Support type: Scholarships in Brazil - Post-Doctorate