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(a) Comparison between the structure of ampicillin as determined by the constrained powder 1H CSP-NMRX and the single-crystal XRD determined structure.83 (b,c) ORTEP plots of the ampicillin crystal (b) and single-molecule (c) structure drawn at the 90% probability level. The anisotropic ellipsoids correspond to a 1H chemical shift RMSE of 0.49 ppm and to an average positional RMSE of ⟨rav⟩ = 0.144 Å.
