Loading...
research article
De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography
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.
Type
research article
Web of Science ID
WOS:000327413300040
Authors
Baias, Maria
•
Dumez, Jean-Nicolas
•
Svensson, Per H.
•
Schantz, Staffan
•
Day, Graeme M.
•
Publication date
2013
Publisher
Published in
Volume
135
Issue
46
Start page
17501
End page
17507
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
January 8, 2015
Use this identifier to reference this record