Resolving alternative structure determinations of indapamide using 13C solid-state NMR​

Evans, Caitlin L.; Evans, Ivana R.; Hodgkinson, Paul

Abstract

The conflict between alternative crystal structures in the Cambridge Structural Database for the diuretic drug indapamide hemihydrate (IND) has been resolved with the aid of 13C solid-state NMR. IND is seen to contain multiple distinct molecules in the asymmetric unit (Z′ = 4) rather than exhibiting disorder in the orientation of sulfonamide groups. The NMR crystallographic approach is a more effective tool for distinguishing between alternative structures than naïve judgements of quality based on crystallographic refinement agreement factors.

Citation

Evans, C. L., Evans, I. R., & Hodgkinson, P. (2022). Resolving alternative structure determinations of indapamide using 13C solid-state NMR​. Chemical Communications, 58(30), 4767-4770. https://doi.org/10.1039/d1cc06256e

• Journal Article Type: Article
• Acceptance Date: Mar 21, 2022
• Online Publication Date: Mar 28, 2022
• Publication Date: Apr 18, 2022
• Deposit Date: Mar 22, 2022
• Publicly Available Date: Apr 21, 2022
• Journal: Chemical Communications
• Print ISSN: 1359-7345
• Electronic ISSN: 1364-548X
• Publisher: Royal Society of Chemistry
• Peer Reviewed: Peer Reviewed
• Volume: 58
• Issue: 30
• Pages: 4767-4770
• DOI: https://doi.org/10.1039/d1cc06256e
• Public URL: https://durham-repository.worktribe.com/output/1211076