De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography

Baias, MariaDumez, Jean-NicolasSvensson, Per H.Schantz, StaffanDay, Graeme M.Emsley, Lyndon2015-01-082015-01-082015-01-08201310.1021/ja4088874https://infoscience.epfl.ch/handle/20.500.14299/109961WOS:000327413300040The 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.De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallographytext::journal::journal article::research article