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Intriguing High Z'' Cocrystals of Emtricitabine
Palanisamy, V. Sanphui, P. Bolla, G. Narayan, Aditya Seaton, Colin C. Vangala, Venu R.
Palanisamy, V.
Sanphui, P.
Bolla, G.
Narayan, Aditya
Seaton, Colin C.
Vangala, Venu R.
Publication Date
2020-08
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© 2020 ACS. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Growth & Design, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.cgd.0c00744
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openAccess
Accepted for publication
2020-07
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Abstract
Emtricitabine (ECB) afforded dimorphic cocrystals (Forms I, II) of benzoic acid (BA), whereas with p-hydroxybenzoic acid (PHBA), p-aminobenzoic acid (PABA) are resulted in as high Z'' cocrystals. Intriguingly, the Z'' of cocrystals are trends from two to fourteen based on the manipulation of functional groups on the para position of BA (where H atom is replaced with that of OH or NH2 group). ECB‒PABA cocrystal consists of six molecules each and two water molecules in the asymmetric unit (Z''=14) with 2D planar sheets represents the rare pharmaceutical cocrystal. The findings suggest that the increment of H bond donor(s) systematically via a suitable coformer are in correspondence with attaining high Z'' cocrystals. Further, solid state NMR spectroscopy in conjunction with single crystal X-ray diffraction are demonstrated as significant tools to enhance the understanding of the number of symmetry independent molecules in the crystalline lattice and provide insights to the mechanistic pathways of crystallization.
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Accepted manuscript
Citation
Palanisamy V, Sanphui P, Bolla G et al (2020) Intriguing High Z'' Cocrystals of Emtricitabine. Crystal Growth & Design. 20(8): 4886-4891.
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Article