000204291 001__ 204291
000204291 005__ 20190527110904.0
000204291 0247_ $$2doi$$a10.1021/ja4088874
000204291 022__ $$a0002-7863
000204291 02470 $$2ISI$$a000327413300040
000204291 037__ $$aARTICLE
000204291 245__ $$aDe Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography
000204291 260__ $$bAMER CHEMICAL SOC$$c2013
000204291 269__ $$a2013
000204291 336__ $$aJournal Articles
000204291 520__ $$aThe 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.
000204291 700__ $$aBaias, Maria
000204291 700__ $$aDumez, Jean-Nicolas
000204291 700__ $$aSvensson, Per H.
000204291 700__ $$aSchantz, Staffan
000204291 700__ $$aDay, Graeme M.
000204291 700__ $$g251248$$aEmsley, Lyndon$$0248253
000204291 773__ $$j135$$tJournal of the American Chemical Society$$k46$$q17501-17507
000204291 909C0 $$xU12975$$0252518$$pLRM
000204291 909CO $$pSB$$particle$$ooai:infoscience.tind.io:204291
000204291 937__ $$aEPFL-ARTICLE-204291
000204291 970__ $$aISI:000327413300040/LRM
000204291 973__ $$rREVIEWED$$sPUBLISHED$$aOTHER
000204291 980__ $$aARTICLE