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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, Skolan för kemivetenskap (CHE), Kemi, Tillämpad fysikalisk kemi.
Vise andre og tillknytning
2013 (engelsk)Inngår i: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 135, nr 46, s. 17501-17507Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2013. Vol. 135, nr 46, s. 17501-17507
Emneord [en]
Crystal structure determination, Crystal structure prediction, H NMR spectroscopy, Isotopic abundances, Molecular compounds, NMR crystallography, Powder crystallography, Prediction-based
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-139206DOI: 10.1021/ja4088874ISI: 000327413300040Scopus ID: 2-s2.0-84888338272OAI: oai:DiVA.org:kth-139206DiVA, id: diva2:686749
Merknad

QC 20140113

Tilgjengelig fra: 2014-01-13 Laget: 2014-01-08 Sist oppdatert: 2017-12-06bibliografisk kontrollert

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Day, Graeme M.

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