NMR Crystallography as a Vital Tool in Assisting Crystal Structure Determination from Powder XRD Data

Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy.

A protocol for the ab initio crystal structure determination of powdered solids at natural isotopic abundance by combining solid-state NMR spectroscopy, crystal structure prediction, and DFT chemical shift calculations was evaluated to determine the crystal structures of four small drug molecules: cocaine, flutamide, flufenamic acid, and theophylline. For cocaine, flutamide and flufenamic acid,...

Structure determination from powder diffraction data.

Advances made over the past decade in structure determination from powder diffraction data are reviewed with particular emphasis on algorithmic developments and the successes and limitations of the technique. While global optimization methods have been successful in the solution of molecular crystal structures, new methods are required to make the solution of inorganic crystal structures more r...

NMR as a tool for structure determination of nucleic acids

IN THIS ISSUE Structure Determination from Powder Diffraction Data

CPD chairman’s message, Paolo Scardi 2 Editor’s message, Bill David 2 CPD projects: 3 Quantitative Phase Analysis RR, Ian Madsen Size-Strain RR, Davor Balzar WWW sites related to Powder Diffraction 3 IUCr Commission on Powder Diffraction 4 Structure determination from powder diffraction data Revisiting the 1998 SDPD Round Robin 7 A Le Bail and L M D Cranswick A 117-atom structure from powder di...

Macromolecular Structure Determination: Comparison of Crystallography and NMR

Most biological macromolecules function correctly only if they are folded into their proper or ‘native’ shape. To fully understand the details of how a molecule functions, one must first know its structure in as much detail as possible. The discovery of X-rays by Röntgen at the end of the nineteenth century was rapidly followed by their use for exploring the structures of crystals by von Laue a...