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Data for Improving confidence in crystal structure solutions using NMR crystallography : the case of β-piroxicam
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Tatton, Andrew S., Blade, Helen, Brown, Steven P., Hodgkinson, Paul, Hughes, Leslie P., Nilsson Lill, Sten and Yates, Jonathan R. (2018) Data for Improving confidence in crystal structure solutions using NMR crystallography : the case of β-piroxicam. [Dataset]
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readme file WRAP.docx - Unspecified Version Available under License Creative Commons Attribution 4.0. Download (14Kb) |
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Archive (ZIP) (ZIP file contains raw files for solid state NMR and outputted CASTEP files)
WRAP data.zip - Unspecified Version Available under License Creative Commons Attribution 4.0. Download (1374Kb) |
Official URL: https://wrap.warwick.ac.uk/101319
Abstract
NMR crystallographic techniques are used to validate a structure of β-piroxicam determined from powder X-ray diffraction (PXRD) with a relatively poor R-factor. Geometry optimisation of PXRD- and single-crystal XRD- derived structures results in convergence to the same energy of the structures, with minimal atomic displacements, and good agreement of gauge-included projector augmented wave (GIPAW) calculated and experimentally determined NMR 1H, 13C and 15N chemical shifts and 14N quadrupolar parameters. Calculations on isolated molecules combined with 2D magic-angle spinning (MAS) 1H double-quantum (DQ) and 14N-1H NMR experiments confirm the 3D packing arrangement of β-piroxicam. NMR crystallography is shown to be an effective means of validating crystal structures that might otherwise be considered sceptically on the basis of diffraction data alone.
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, NMR and CASTEP | ||||||
Library of Congress Subject Headings (LCSH): | Crystallography, Nuclear magnetic resonance, Piroxicam, X-rays -- Diffraction -- Measurement, Powders -- Optical properties -- Measurement | ||||||
Publisher: | University of Warwick, Department of Physics | ||||||
Official Date: | 20 April 2018 | ||||||
Dates: |
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Status: | Not Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Media of Output (format): | .cif; .magres; .ased; .temp; .txt; .info; .par | ||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||
Description: | In the following, the names of all raw data files from the solid-state NMR measurements and different calculations are presented: 1. Raw files for the solid-state NMR experiments as recorded by Andrew Tatton. 2. Outputted CASTEP files as recorded by Andrew Tatton. |
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Contributors: |
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