Abstract
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 1H 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.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 17501-17507 |
| Number of pages | 7 |
| Journal | Journal of the American Chemical Society |
| Volume | 135 |
| Issue number | 46 |
| DOIs | |
| State | Published - Nov 20 2013 |
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ASJC Scopus subject areas
- Catalysis
- Chemistry(all)
- Biochemistry
- Colloid and Surface Chemistry
Cite this
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.; Schantz, Staffan; Day, Graeme M.; Emsley, Lyndon.
In: Journal of the American Chemical Society, Vol. 135, No. 46, 20.11.2013, p. 17501-17507.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - De novo determination of the crystal structure of a large drug molecule by crystal structure prediction-based powder NMR crystallography
AU - Baias, Maria
AU - Dumez, Jean Nicolas
AU - Svensson, Per H.
AU - Schantz, Staffan
AU - Day, Graeme M.
AU - Emsley, Lyndon
PY - 2013/11/20
Y1 - 2013/11/20
N2 - 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 1H 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.
AB - 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 1H 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.
UR - http://www.scopus.com/inward/record.url?scp=84888338272&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84888338272&partnerID=8YFLogxK
U2 - 10.1021/ja4088874
DO - 10.1021/ja4088874
M3 - Article
C2 - 24168679
AN - SCOPUS:84888338272
VL - 135
SP - 17501
EP - 17507
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 46
ER -