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De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
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2013 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 135, no 46, 17501-17507 p.Article 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.

Place, publisher, year, edition, pages
2013. Vol. 135, no 46, 17501-17507 p.
Keyword [en]
Crystal structure determination, Crystal structure prediction, H NMR spectroscopy, Isotopic abundances, Molecular compounds, NMR crystallography, Powder crystallography, Prediction-based
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URN: urn:nbn:se:kth:diva-139206DOI: 10.1021/ja4088874ISI: 000327413300040Scopus ID: 2-s2.0-84888338272OAI: oai:DiVA.org:kth-139206DiVA: diva2:686749
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QC 20140113

Available from: 2014-01-13 Created: 2014-01-08 Last updated: 2017-12-06Bibliographically approved

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Day, Graeme M.

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