title: Powder X-ray diffraction as an emerging method to structurally characterize organic solids.
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.
authors.affiliation: Pfizer Institute for Pharmaceutical Materials Science, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K.
authors.forename: Shyam
authors.initials: S
authors.lastname: Karki
authors.forename: László
authors.initials: L
authors.lastname: Fábián
authors.forename: Tomislav
authors.initials: T
authors.lastname: Friscić
authors.forename: William
authors.initials: W
authors.lastname: Jones
mesh_terms: D008314:Malonates / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D033362:Powder Diffraction; D014269:Trifluoroacetic Acid / Q000737:chemistry*; D014961:X-Ray Diffraction / Q000379:methods*
chemical_list: D008314:Malonates; C030290:malonic acid; D014269:Trifluoroacetic Acid