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Improving confidence in crystal structure solutions using NMR crystallography: The case of β-piroxicam

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 optimization 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 quadrupol...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1021/acs.cgd.8b00022

Authors


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Institution:
University of Oxford
Division:
MPLS Division
Department:
Materials
Role:
Author
ORCID:
0000-0002-4100-9832
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Role:
Author
ORCID:
0000-0003-2069-8496
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Publisher:
American Chemical Society Publisher's website
Journal:
Crystal Growth and Design Journal website
Volume:
18
Issue:
6
Pages:
3339-3351
Publication date:
2018-04-10
Acceptance date:
2018-04-05
DOI:
EISSN:
1528-7505
ISSN:
1528-7483
Source identifiers:
857721
Language:
English
Pubs id:
pubs:857721
UUID:
uuid:5f1ce297-9683-4574-bb38-c8d0827cba20
Local pid:
pubs:857721
Deposit date:
2019-07-29

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