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

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

Baias, Maria
•
Dumez, Jean-Nicolas
•
Svensson, Per H.
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2013
Journal of the American Chemical Society

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.

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Type
research article
DOI
10.1021/ja4088874
Web of Science ID

WOS:000327413300040

Author(s)
Baias, Maria
Dumez, Jean-Nicolas
Svensson, Per H.
Schantz, Staffan
Day, Graeme M.
Emsley, Lyndon  
Date Issued

2013

Publisher

AMER CHEMICAL SOC

Published in
Journal of the American Chemical Society
Volume

135

Issue

46

Start page

17501

End page

17507

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
LRM  
Available on Infoscience
January 8, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/109961
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