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Data for An NMR crystallography investigation of furosemide
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Zilka, Miri, Yates, Jonathan R. and Brown, Steven P. (2018) Data for An NMR crystallography investigation of furosemide. [Dataset]
Archive (ZIP) (Experimental data as reported in MRC2018 (Figs 2, 3, 4, 5) and Computational files (Fig 6))
Furosemide data.zip - Published Version Available under License Creative Commons Attribution 4.0. Download (11Mb) |
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PDF (Expalanatory readme file)
read_me.pdf - Published Version - Requires a PDF viewer. Available under License Creative Commons Attribution 4.0. Download (118Kb) | Preview |
Official URL: http://wrap.warwick.ac.uk/106999
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 formI of furosemide, and these are assigned using DFT-based GIPAWcalculations.
Focusing on the three known polymorphs we examine the changes to theNMRparameters 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 inNMRparameters between the three polymorphs.
Item Type: | Dataset | ||||||||||||
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Subjects: | Q Science > QC Physics | ||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||||||
Type of Data: | Experimental data and computational files | ||||||||||||
Library of Congress Subject Headings (LCSH): | Furosemide -- Research, Nuclear magnetic resonance, Crystallography -- Computer programs | ||||||||||||
Publisher: | University of Warwick, Department of Physics | ||||||||||||
Official Date: | 16 August 2018 | ||||||||||||
Dates: |
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Status: | Not Peer Reviewed | ||||||||||||
Publication Status: | Published | ||||||||||||
Media of Output (format): | .cube; .ased; .temp; .par; .txt; .png; .ipynb; .magres; .xcl; .csv | ||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||
Copyright Holders: | University of Warwick, Miri Zilka, Jonathan R. Yates, Steven P. Brown | ||||||||||||
Description: | Data folders are specified in the readme file for the following: |
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Date of first compliant deposit: | 16 August 2018 | ||||||||||||
Date of first compliant Open Access: | 16 August 2018 | ||||||||||||
RIOXX Funder/Project Grant: |
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Contributors: |
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