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Co-crystal structures of furosemide:urea and carbamazepine:indomethacin determined from powder x-ray diffraction data

Al Rahal, O., Majumder, M., Spillman, M. J., van de Streek, J. and Shankland, K. (2020) Co-crystal structures of furosemide:urea and carbamazepine:indomethacin determined from powder x-ray diffraction data. Crystals, 10 (1). e42. ISSN 2073-4352

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To link to this item DOI: 10.3390/cryst10010042

Abstract/Summary

Co-crystallization is a promising approach to improving both the solubility and the dissolution rate of active pharmaceutical ingredients. Crystal structure determination from powder diffraction data plays an important role in determining co-crystal structures, especially those generated by mechanochemical means. Here, two new structures of pharmaceutical interest are reported: a 1:1 co‑crystal of furosemide with urea formed by liquid-assisted grinding and a second polymorphic form of a 1:1 co‑crystal of carbamazepine with indomethacin, formed by solvent evaporation. Energy minimization using dispersion-corrected density functional theory was used in finalizing both structures. In the case of carbamazepine:indomethacin, this energy minimization step was essential in obtaining a satisfactory final Rietveld refinement.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > School of Pharmacy > Pharmacy Practice Research Group
ID Code:88585
Uncontrolled Keywords:co-crystal, powder diffraction, global optimization, DFT, pharmaceuticals, Rietveld refinement
Publisher:MDPI

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