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Baias, M., Dumez, J.-N., Svensson, P. H., Schantz, S., Day, G. M. & Emsley, L. (2013). De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography. Journal of the American Chemical Society, 135(46), 17501-17507
Open this publication in new window or tab >>De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography
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2013 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 135, no 46, p. 17501-17507Article in journal (Refereed) Published
Abstract [en]

The crystal structure of form 4 of the drug 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid is determined using a protocol for NMR powder crystallography at natural isotopic abundance combining solid-state H-1 NMR spectroscopy, crystal structure prediction, and density functional theory chemical shift calculations. This is the first example of NMR crystal structure determination for a molecular compound of previously unknown structure, and at 422 g/mol this is the largest compound to which this method has been applied so far.

Keywords
Crystal structure determination, Crystal structure prediction, H NMR spectroscopy, Isotopic abundances, Molecular compounds, NMR crystallography, Powder crystallography, Prediction-based
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Other Chemistry Topics
Identifiers
urn:nbn:se:kth:diva-139206 (URN)10.1021/ja4088874 (DOI)000327413300040 ()2-s2.0-84888338272 (Scopus ID)
Note

QC 20140113

Available from: 2014-01-13 Created: 2014-01-08 Last updated: 2017-12-06Bibliographically approved
Identifiers
ORCID iD: ORCID iD iconorcid.org/0000-0001-8396-2771

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