Morphing caffeine

Working out the exact three dimensional structure of molecules, such as caffeine, which contain nitrogen is difficult. Even the powerful technique of X-ray crystallography is not infallible. Now, Canadian scientists have found a way to carry out high-field nuclear magnetic resonance (NMR) spectroscopy to overcome the intrinsic ambiguities in solid-state spectra of nitrogen-rich compounds. Using their technique, Victor Terskikh, and colleagues at the Steacie Institute for Molecular Sciences, at the National Research Council Canada, in Ottawa have found that the structure of caffeine is not quite what it seems.¹