F. Ferreira, A. C. Trindade, S. G. Antonio
Aug 9, 2011
Citations
1
Influential Citations
28
Citations
Journal
CrystEngComm
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) A, b = 11.15287(6) A, c = 10.66821(5) A, V = 3411.59(4) A3, Z = 16, Z′ = 2, M = 170.23 g mol−1, ρcalc = 1.3258(1) g cm−3. The goodness-of-fit and R-factors were, respectively: χ2 = 1.599, RBragg = 1.57%, Rwp = 8.85% and Rexp = 5.53%. Four hydrogen bonds involving the atoms N(6)–H(12)⋯S(39), N(19)–H(21)⋯O(41), N(27)–H(33)⋯S(18) and N(40)–H(42)⋯O(20) form a network of molecular aggregates in propylthiouracil.