A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph of<scp>l</scp>-tyrosine
Christopher J. H. Smalley, Harriet E. Hoskyns, Colan E. Hughes, Duncan N. Johnstone, Tom Willhammar, Mark T. Young, Christopher Pickard, Andrew J. Logsdail, Paul A. Midgley, Kenneth D. M. Harris
Abstract
C NMR spectrum. Based on DFT-D calculations using the PBE0-MBD method, the β polymorph is meta-stable with respect to the previously reported crystal structure of l-tyrosine (now denoted the α polymorph). Crystal structure prediction calculations using the AIRSS approach suggest that there are three other plausible crystalline polymorphs of l-tyrosine, with higher energy than the α and β polymorphs.
Topics & Concepts
Solid-state nuclear magnetic resonanceSolid-stateCrystallographyMaterials scienceState (computer science)Protocol (science)Physical chemistryChemistryComputer sciencePhysicsNuclear magnetic resonanceAlgorithmPathologyAlternative medicineMedicineX-ray Diffraction in CrystallographyAdvanced NMR Techniques and ApplicationsCrystallography and molecular interactions