Abstract
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 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.
Highlights
During the last two decades the fields of polymorphism[1] and multicomponent solid forms[2] have received a great deal of attention by researchers from very diverse scientific backgrounds
The reason can be found in the fact that different arrangements of molecules in the crystal with diverse combinations of intermolecular interactions can occur in multicomponent solid forms showing only subtle energetic differences, giving way to polymorphism
We have solved the Single-crystal X-ray diffraction (SCXRD) structures of two of the polymorphs in which this important multicomponent solid form exists and have studied computationally their intermolecular interactions with the aim to extend the knowledge of the polymorphism of cocrystals and to get a deeper insight into the structural features that confer the remarkable bioavailability to this cocrystal
Summary
During the last two decades the fields of polymorphism[1] and multicomponent solid forms[2] have received a great deal of attention by researchers from very diverse scientific backgrounds This is because multidisciplinary approaches have become necessary for the study of the processes that govern the formation of cocrystals.[3] crystallographers and synthetic, computational, and physical chemists together with other scientists from more or less related disciplines have worked together to accomplish those objectives envisaged by pioneer scientists such as Gautam Desiraju, among others, and framed in the so-called crystal engineering field.[4,5] These goals can essentially be summarized in the understanding of intermolecular interactions present in the crystalline materials in order to use them in the design and production of new and functional materials with tailored physicochemical properties. We have analyzed the crystal landscape of picolinic acid, a versatile coformer able to participate in very diverse intermolecular environments
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