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An NMR crystallography investigation of furosemide
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Zilka, Miri, Yates, Jonathan R. and Brown, Steven P. (2019) An NMR crystallography investigation of furosemide. Magnetic Resonance in Chemistry, 57 (5). pp. 191-199. doi:10.1002/mrc.4789 ISSN 0749-1581.
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Official URL: https://doi.org/10.1002/mrc.4789
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.
Item Type: | Journal Article | |||||||||||||||
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Subjects: | Q Science > QD Chemistry | |||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||||||||
Library of Congress Subject Headings (LCSH): | Furosemide, Crystallography, Magnetic resonance | |||||||||||||||
Journal or Publication Title: | Magnetic Resonance in Chemistry | |||||||||||||||
Publisher: | John Wiley & Sons Ltd. | |||||||||||||||
ISSN: | 0749-1581 | |||||||||||||||
Official Date: | May 2019 | |||||||||||||||
Dates: |
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Volume: | 57 | |||||||||||||||
Number: | 5 | |||||||||||||||
Page Range: | pp. 191-199 | |||||||||||||||
DOI: | 10.1002/mrc.4789 | |||||||||||||||
Status: | Peer Reviewed | |||||||||||||||
Publication Status: | Published | |||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||||||||
Date of first compliant deposit: | 20 August 2018 | |||||||||||||||
Date of first compliant Open Access: | 24 January 2019 | |||||||||||||||
RIOXX Funder/Project Grant: |
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