Unveiling Solvent-Mediated Mechanochemical Cocrystallization Pathways by In Situ CLASSIC NMR Spectroscopy

This dataset contains experimental nuclear magnetic resonance (NMR), powder X-ray diffraction (PXRD) and time-resolved in-situ powder X-ray diffraction (PXRD) data, together with computational data generated using density functional theory (DFT) calculations performed with CASTEP. Is a supplement to:Unveiling Solvent-Mediated Mechanochemical Cocrystallization Pathways by In Situ CLASSIC NMR SpectroscopyAnna M. Gołkowska; Maciej Nowak; László Fábián; Dinu Iuga; Franziska Emmerling; Karol P. Nartowski; Bożena Karolewicz; Yaroslav Z. KhimyakDOI: 10.1021/acs.molpharmaceut.5c01909Mol. Pharmaceutics 1 June 2026; 23 (6): 3309–3327.