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An NMR crystallography investigation of furosemide.

ABSTRACT: This paper presents an NMR crystallography study of three polymorphs of furosemide. Experimental magic-angle spinning (MAS) solid-state NMR spectra are reported for form I of furosemide, and these are assigned using density-functional theory (DFT)-based gauge-including projector augmented wave (GIPAW) calculations. Focusing on the three known polymorphs, we examine the changes to the NMR parameters due to crystal packing effects. We use a recently developed formalism to visualise which regions are responsible for the chemical shielding of particular sites and hence understand the variation in NMR parameters between the three polymorphs.

SUBMITTER: Zilka M

PROVIDER: S-EPMC6492277 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature

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An NMR crystallography investigation of furosemide.

Zilka Miri M Yates Jonathan R JR Brown Steven P SP

Magnetic resonance in chemistry : MRC 20181011 5

This paper presents an NMR crystallography study of three polymorphs of furosemide. Experimental magic-angle spinning (MAS) solid-state NMR spectra are reported for form I of furosemide, and these are assigned using density-functional theory (DFT)-based gauge-including projector augmented wave (GIPAW) calculations. Focusing on the three known polymorphs, we examine the changes to the NMR parameters due to crystal packing effects. We use a recently developed formalism to visualise which regions a ...[more]

PMID: 30141257

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