De novo determination of the crystal structure of a large drug molecule by crystal structure prediction based powder NMR crystallography
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 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.
17501-17507
Baias, Maria
36ef2b00-6865-43b9-b49e-88a2ce339364
Dumez, Jean-Nicolas
9e2e29e1-fe59-40ea-97e0-e4dce6a12e8c
Svensson, Per H.
49a74010-8614-4801-9b30-0eed870bb5e4
Schantz, Staffan
d0057e0e-1847-4b0f-854f-ad1e6bb291a2
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Emsley, Lyndon
3234816a-24e9-44a0-b134-70c09de78257
20 November 2013
Baias, Maria
36ef2b00-6865-43b9-b49e-88a2ce339364
Dumez, Jean-Nicolas
9e2e29e1-fe59-40ea-97e0-e4dce6a12e8c
Svensson, Per H.
49a74010-8614-4801-9b30-0eed870bb5e4
Schantz, Staffan
d0057e0e-1847-4b0f-854f-ad1e6bb291a2
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Emsley, Lyndon
3234816a-24e9-44a0-b134-70c09de78257
Baias, Maria, Dumez, Jean-Nicolas, Svensson, Per H., Schantz, Staffan, Day, Graeme M. and Emsley, Lyndon
(2013)
De novo determination of the crystal structure of a large drug molecule by crystal structure prediction based powder NMR crystallography.
Journal of the American Chemical Society, 135 (46), .
(doi:10.1021/ja4088874).
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.
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e-pub ahead of print date: 29 October 2013
Published date: 20 November 2013
Organisations:
Computational Systems Chemistry
Identifiers
Local EPrints ID: 360903
URI: http://eprints.soton.ac.uk/id/eprint/360903
ISSN: 0002-7863
PURE UUID: 3a0a5a17-a0e6-4b16-97d8-806d3d15da13
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Date deposited: 08 Jan 2014 10:14
Last modified: 15 Mar 2024 03:44
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Contributors
Author:
Maria Baias
Author:
Jean-Nicolas Dumez
Author:
Per H. Svensson
Author:
Staffan Schantz
Author:
Lyndon Emsley
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