Abstract
We combine experimental and computational determination of 43Ca solid-state NMR parameters (chemical shift tensors, quadrupolar coupling tensors, and Euler angles) to constrain the structure of the local calcium-ligand coordination environment. A new 43Ca NMR crystallographic approach which includes an extensive survey of the Cambridge Structural Database and a new symmetry benchmark is developed to enhance the selectivity of structural screening. The application of this method to quadrupolar NMR crystallographic investigations is demonstrated by unearthing the calcium local structure of the active pharmaceutical ingredient atorvastatin calcium trihydrate, the active ingredient in Lipitor®, in the absence of diffraction data. This method has been tested by applying it to calcium acetate monohydrate which has a known structure.
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