Powder X-ray Diffraction as an Emerging Method to Structurally Characterize Organic Solids

Shyam Karki, László Fábián, Tomislav Frišić, and William Jones*
Pfizer Institute for Pharmaceutical Materials Science, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K., and Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, U.K.
Org. Lett., 2007, 9 (16), pp 3133–3136
DOI: 10.1021/ol071329t
Publication Date (Web): July 13, 2007
Copyright © 2007 American Chemical Society
*

In papers with more than one author, the asterisk indicates the name of the author to whom inquiries about the paper should be addressed.

, wj10@cam.ac.uk

Abstract

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The current level of laboratory instrumentation and computational resources allows X-ray powder diffraction to be implemented into the toolbox of organic chemists, providing a means for rapid (i.e., within a day) structural characterization of organic solids, without the need for single crystals. We illustrate such use of powder diffraction using two case studies of molecular cocrystals of trifluoroacetic acid and malonic acid, involving theobromine, a model active pharmaceutical ingredient. We also report on a previously unobserved conformation of malonic acid in the solid state.

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History

  • Published In Issue August 02, 2007
  • Received June 5, 2007

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