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

Author(s)

Ferreira, Fabio Furlan ^[1] ; Trindade, Antonio Carlos ^[2] ; Antonio, Selma Gutierrez ^[3] ; Paiva-Santos, Carlos de Oliveira ^[3]

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

• 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