Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints

摘要: NMR-based crystallography approaches involving the combination of crystal structure prediction methods, ab initio calculated chemical shifts and solid-state NMR experiments are powerful methods for determination microcrystalline powders. However, currently structural information obtained from is usually included only after a set candidate structures has already been independently generated, starting single-molecule conformations. Here, we show with case ampicillin that this can lead to failure determination. We propose method includes experimental constraints during conformer selection. In order overcome problem measurements on crystalline samples not obviously translatable restrict conformational space, based analysis absent cross-peaks in correlation experiments. these...