De novo determination of the crystal structure of a large drug molecule by crystal structure prediction-based powder NMR crystallography. - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of the American Chemical Society Année : 2013

De novo determination of the crystal structure of a large drug molecule by crystal structure prediction-based powder NMR crystallography.

Résumé

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.

Dates et versions

hal-00924218 , version 1 (06-01-2014)

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Citer

Maria Baias, Jean-Nicolas Dumez, Per H Svensson, Staffan Schantz, Graeme M Day, et al.. 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, 2013, 135 (46), pp.17501-17507. ⟨10.1021/ja4088874⟩. ⟨hal-00924218⟩
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