Polymorphism in the 1/1 Pterostilbene/Picolinic Acid Cocrystal

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dc.contributor.authorBarbas Cañero, Rafael
dc.contributor.authorFont Bardia, Ma. Mercedes
dc.contributor.authorFrontera, Antonio
dc.contributor.authorProhens López, Rafael
dc.date.accessioned2026-06-02T13:07:33Z
dc.date.available2026-06-02T13:07:33Z
dc.date.issued2022-01-22
dc.date.updated2026-06-02T13:07:34Z
dc.description.abstractThe 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 R22(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.
dc.format.extent8 p.
dc.format.mimetypeapplication/pdf
dc.identifier.idgrec718155
dc.identifier.issn1528-7483
dc.identifier.pmid35024004
dc.identifier.urihttps://hdl.handle.net/2445/229834
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.isformatofReproducció del document publicat a: https://doi.org/10.1021/acs.cgd.1c01146
dc.relation.ispartofCrystal Growth & Design, 2022, vol. 22, num.1, p. 590-597
dc.relation.urihttps://doi.org/10.1021/acs.cgd.1c01146
dc.rightscc by (c) Barbas Cañero, Rafael et al., 2022
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.sourceArticles publicats en revistes (Farmacologia, Toxicologia i Química Terapèutica)
dc.subject.classificationPolicarbonats
dc.subject.classificationCompostos heterocíclics
dc.subject.otherPolycarbonates
dc.subject.otherHeterocyclic compounds
dc.titlePolymorphism in the 1/1 Pterostilbene/Picolinic Acid Cocrystal
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion

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Articles publicats en revistes (Farmacologia, Toxicologia i Química Terapèutica)