De novo determination of the crystal structure of a large drug molecule by crystal structure prediction-based powder NMR crystallographyShow others and affiliations
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 (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, p. 17501-17507
Keywords [en]
Benzoates/chemistry
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:ri:diva-6595DOI: 10.1021/ja4088874Scopus ID: 2-s2.0-84888338272Local ID: 23898OAI: oai:DiVA.org:ri-6595DiVA, id: diva2:964434
2016-09-082016-09-082023-06-05Bibliographically approved