Flufenamic acid
Aromatic part of the 1H–13C HETCOR NMR spectrum of flufenamic acid.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, we find that the assigned 1H isotropic chemical shifts provide sufficient discrimination to determine the correct structures from a set of predicted structures using the root-mean-square deviation (rmsd) between experimentally determined and calculated chemical shifts. In most cases unassigned shifts could not be used to determine the structures. This method requires no prior knowledge of the crystal structure, and was used to determine the correct crystal structure to within an atomic rmsd of less than 0.12 Å with respect to the known reference structure. For theophylline, the NMR spectra are too simple to allow for unambiguous structure selection.
Molecular structure of cocaine (I), flutamide (II), flufenamic acid (Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy
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Corresponding authors
a
Université de Lyon,
(CNRS/ENS-Lyon/UCB Lyon 1), Centre de RMN à Très Hauts Champs, 5 rue de
la Doua, 69100 Villeurbanne, France
E-mail: lyndon.emsley@ens-lyon.fr
Fax: +33 4 78 89 67 61
E-mail: lyndon.emsley@ens-lyon.fr
Fax: +33 4 78 89 67 61
b
Department of
Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW,
UK
c
Chemistry, University of Southampton, Highfield, Southampton, UK
E-mail: G.M.Day@soton.ac.uk
E-mail: G.M.Day@soton.ac.uk
Phys. Chem. Chem. Phys., 2013,15, 8069-8080
DOI: 10.1039/C3CP41095A http://pubs.rsc.org/en/content/articlelanding/2013/cp/c3cp41095a#!divAbstract ////////////////////
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Figure 5. 1 H NMR spectra (400 MHz) in scCO 2 of TA- β -CD (A), TA- β -CD/captopril (B) and TA- β -CD/flufenamic acid (C) and 1 H resonances assignment. The
https://www.researchgate.net/figure/23476556_fig4_Figure-5-1-H-NMR-spectra-400-MHz-in-scCO-2-of-TA-b-CD-A-TA-b-CDcaptopril-B
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