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Powder X-ray diffraction as an emerging method to structurally characterize organic solids.

Shyam Karki1, László Fábián, Tomislav Friscić

  • 1Pfizer Institute for Pharmaceutical Materials Science, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K.

Organic Letters
|July 17, 2007
PubMed
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Organic chemists can now rapidly characterize solid structures using X-ray powder diffraction. This technique bypasses the need for single crystals, enabling faster analysis of active pharmaceutical ingredients and revealing new molecular conformations.

Area of Science:

  • Crystallography
  • Solid-state chemistry
  • Organic chemistry

Background:

  • Traditional structural characterization of organic solids often requires single crystals, which can be difficult to obtain.
  • Theobromine, a model active pharmaceutical ingredient, serves as a relevant compound for study.
  • Advancements in instrumentation and computation are expanding the applicability of various techniques.

Purpose of the Study:

  • To demonstrate the utility of X-ray powder diffraction for rapid structural characterization of organic solids by organic chemists.
  • To showcase the application of this method in analyzing molecular cocrystals.
  • To report a novel solid-state conformation of malonic acid.

Main Methods:

  • X-ray powder diffraction (XRPD) was employed for structural analysis.

Related Experiment Videos

  • Two case studies involving molecular cocrystals of trifluoroacetic acid and malonic acid with theobromine were investigated.
  • The method focused on rapid characterization, achievable within a day.

    • Main Results:

    • X-ray powder diffraction was successfully implemented as a rapid tool for organic chemists.
    • The structural characterization of molecular cocrystals, including those with theobromine, was achieved without single crystals.
    • A previously unreported conformation of malonic acid in the solid state was identified.

    Conclusions:

    • X-ray powder diffraction is a valuable and accessible technique for the routine structural analysis of organic solids in organic chemistry laboratories.
    • The method enables rapid turnaround times for structural elucidation, crucial for drug discovery and development.
    • The study highlights the potential for discovering new solid-state phenomena, such as novel molecular conformations.