Structure Determination of Multicomponent Crystalline Phases of (<i>S</i>)-Ibuprofen and <scp>l</scp>-Proline from Powder X-ray Diffraction Data, Augmented by Complementary Experimental and Computational Techniques

Two multicomponent crystalline phases of (S)-ibuprofen and l-proline with 1:1 stoichiometry are reported, specifically a nonsolvate phase (Ibu-Pro) quarter-hydrate (Ibu-Pro-QH). Ibu-Pro was prepared only by solid-state mechanochemical synthesis, while Ibu-Pro-QH obtained both solution-state crystallization mechanochemistry. The crystal structures were determined directly from powder X-ray diffraction (XRD) data, structure solution carried out using the direct-space strategy (implemented genetic algorithm search procedure) refinement Rietveld method. process determination XRD data augmented information other complementary techniques, NMR spectroscopy, thermal analysis methods, periodic DFT-D calculations. A preliminary study dehydration behavior at elevated temperature is also reported.