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

Medicine & Life Sciences

• 4-(4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl)benzoic acid 100%
• Density Functional Theory 69%
• Crystallography 57%
• Powders 40%
• Spectrum Analysis 39%
• Pharmaceutical Preparations 16%

Engineering & Materials Science

• Crystallography 61%
• Crystal structure 51%
• Nuclear magnetic resonance 47%
• Molecules 38%
• Powders 32%
• Benzoic acid 22%
• Chemical shift 22%
• Nuclear magnetic resonance spectroscopy 20%
• Density functional theory 19%

Chemical Compounds

• Crystallography 43%
• Crystal Structure Determination 22%
• Drug 21%
• Crystal Structure 19%
• Benzoic Acid 19%
• 1H NMR Spectroscopy 16%
• Chemical Shift 16%
• Density Functional Theory 12%