Journal article
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.
- Publication status:
- Published
- Peer review status:
- Peer reviewed
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(Preview, Version of record, pdf, 1.3MB, Terms of use)
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- Publisher copy:
- 10.1002/mrc.4789
Authors
- Publisher:
- Wiley
- Journal:
- Magnetic Resonance in Chemistry More from this journal
- Volume:
- 57
- Issue:
- 5
- Pages:
- 191-199
- Publication date:
- 2018-10-11
- Acceptance date:
- 2018-08-06
- DOI:
- EISSN:
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1097-458X
- ISSN:
-
0749-1581
- Pmid:
-
30141257
- Language:
-
English
- Keywords:
- Pubs id:
-
pubs:935904
- UUID:
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uuid:5e4021fd-18dd-4b53-b9fb-56009869fe63
- Local pid:
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pubs:935904
- Source identifiers:
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935904
- Deposit date:
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2019-06-18
Terms of use
- Copyright holder:
- Zilka et al
- Copyright date:
- 2018
- Notes:
- © 2018 The Authors. Magnetic Resonance in Chemistry published by John Wiley & Sons, Ltd. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
- Licence:
- CC Attribution (CC BY)
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