Structure of the caffeine-pyrogallol complex: revisiting a pioneering structural analysis of a model pharmaceutical cocrystal.
Chemical communications (Cambridge, England)(2024)
摘要
The 1967 attempt of structural analysis of the solid-state complex of caffeine and pyrogallol was a pioneering structural investigation in the supramolecular chemistry of caffeine, of what today would easily be considered an archetype of a model pharmaceutical cocrystal. Re-investigating this historically important system demonstrates that this long overlooked complex is most likely a tetrahydrate with a different structure and composition than initially proposed, and provides the crystal structure of the anhydrous cocrystal.
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