Journal
CRYSTAL GROWTH & DESIGN
Volume 22, Issue 1, Pages 590-597Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.cgd.1c01146
Keywords
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Funding
- Centre for the Development of Industrial Technology (CDTI) [SNEO-20161021/CRYSTACURE]
- MICIU/AEI from Spain [CTQ2017-85821-R, PID2020-115637GB-I00]
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The crystal structures of two new polymorphs of the 1/1 pterostilbene/picolinic acid cocrystal have been analyzed, characterized, and explained in terms of energetics and bioavailability, with a focus on the supramolecular synthons formed by picolinic acid.
The crystal structures of two new polymorphs of the 1/1 pterostilbene/picolinic acid cocrystal have been analyzed by single-crystal X-ray diffraction and studied by means of DFT calculations and a set of computational tools (QTAIM, NCIplot, MEP). The observation of a new R-2(2) (10) synthon in each of the two polymorphs has been analyzed energetically, characterized using the topology of the electron density, and rationalized using the MEP surfaces. The exceptional bioavailability of the cocrystal is explained on the basis of BFDH morphology calculations, and the study is complemented by a deep analysis of the supramolecular synthons formed by both neutral and zwitterionic forms of picolinic acid, a versatile coformer for crystal engineering.
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