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De novo determination of the crystal structure of a large drug molecule by crystal structure prediction-based powder NMR crystallography
RISE, SP – Sveriges Tekniska Forskningsinstitut, SP Process Development, Analys och fastfas.
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 (1)H 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
American Chemical Society (ACS), 2013. Vol. 135, no 46, 17501-17507 p.
Keyword [en]
Benzoates/chemistry
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Natural Sciences
Identifiers
URN: urn:nbn:se:ri:diva-6595DOI: 10.1021/ja4088874Local ID: 23898OAI: oai:DiVA.org:ri-6595DiVA: diva2:964434
Available from: 2016-09-08 Created: 2016-09-08 Last updated: 2017-11-21Bibliographically approved

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