Issue 17, 2011

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

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

Supplementary files

Article information

Article type
Paper
Submitted
25 Mar 2011
Accepted
31 May 2011
First published
11 Jul 2011

CrystEngComm, 2011,13, 5474-5479

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements