Journal
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY
Volume 72, Issue -, Pages 217-+Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2053229616002643
Keywords
powder diffraction; theophylline; benzamide; cocrystal; crystal structure; active pharmaceutical ingredient; dispersion-corrected density-functional theory
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Theophylline has been used as an active pharmaceutical ingredient (API) in the treatment of pulmonary diseases, but due to its low water solubility reveals very poor bioavailability. Based on its different hydrogen-bond donor and acceptor groups, theophylline is an ideal candidate for the formation of cocrystals. The crystal structure of the 1:1 benzamide cocrystal of theophylline, C7H8N4O2 center dot-C7H7NO, was determined from synchrotron X-ray powder diffraction data. The compound crystallizes in the tetragonal space group P4(1) with four independent molecules in the asymmetric unit. The molecules form a hunter's fence packing. The crystal structure was confirmed by dispersion-corrected DFT calculations. The possibility of salt formation was excluded by the results of Raman and H-1 solid-state NMR spectroscopic analyses.
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