1. Powder X-ray diffraction as an emerging method to structurally characterize organic solids
- Author
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Shyam Karki, Tomislav Friščić, William Jones, and László Fábián
- Subjects
Active ingredient ,Models, Molecular ,Molecular Structure ,Chemistry ,Organic Chemistry ,Solid-state ,Molecular Conformation ,Malonic acid ,Solid material ,Biochemistry ,Malonates ,Characterization (materials science) ,Crystallography ,chemistry.chemical_compound ,Chemical engineering ,X-Ray Diffraction ,X-ray crystallography ,Trifluoroacetic acid ,Trifluoroacetic Acid ,Physical and Theoretical Chemistry ,Powder diffraction ,Powder Diffraction - Abstract
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.
- Published
- 2007