De novo determination of the crystal structure of a large drug molecule by crystal structure prediction-based powder NMR crystallography

Maria Baias, Jean Nicolas Dumez, Per H. Svensson, Staffan Schantz, Graeme M. Day, Lyndon Emsley

Research output: Contribution to journalArticle

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 languageEnglish (US)
Pages (from-to)17501-17507
Number of pages7
JournalJournal of the American Chemical Society
Volume135
Issue number46
DOIs
StatePublished - Nov 20 2013

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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