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De Novo Determinati...
De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography
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- Baias, Maria (författare)
- Universite de Lyon, France
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- Dumez, Jean-Nicolas (författare)
- Universite de Lyon, France
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- Svensson, Per Henrik (författare)
- RISE,KTH,Tillämpad fysikalisk kemi,Analys och fastfas,KTH Royal Institute of Technology, Sweden
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- Schantz, Staffan (författare)
- AstraZeneca, Sweden
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- Day, Graeme M. (författare)
- University of Southampton, United Kingdom
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- Emsley, Lyndon (författare)
- Universite de Lyon, France
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(creator_code:org_t)
- 2013-11-11
- 2013
- Engelska.
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Ingår i: Journal of the American Chemical Society. - : American Chemical Society (ACS). - 0002-7863 .- 1520-5126. ; 135:46, s. 17501-17507
- Relaterad länk:
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https://eprints.soto...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Annan kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Other Chemistry Topics (hsv//eng)
Nyckelord
- Crystal structure determination
- Crystal structure prediction
- H NMR spectroscopy
- Isotopic abundances
- Molecular compounds
- NMR crystallography
- Powder crystallography
- Prediction-based
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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