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Issue 17, 2011
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Crystal structure of propylthiouracil determined using high-resolution synchrotron X-ray powder diffraction

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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) Å, b = 11.15287(6) Å, c = 10.66821(5) Å, V = 3411.59(4) Å3, 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.

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

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Article information


Submitted
25 Mar 2011
Accepted
31 May 2011
First published
11 Jul 2011

CrystEngComm, 2011,13, 5474-5479
Article type
Paper

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

F. F. Ferreira, A. C. Trindade, S. G. Antonio and C. de Oliveira Paiva-Santos, CrystEngComm, 2011, 13, 5474
DOI: 10.1039/C1CE05362K

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