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Showing posts with label Powder crystallography. Show all posts
Showing posts with label Powder crystallography. Show all posts

Friday 11 March 2016

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




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.



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

 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

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

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 4 (upper) Extracts from the aromatic region of the 13C–13C refocused INADEQUATE NMR spectrum and (lower) 1H–13C refocused INEPT NMR spectrum of flutamide.


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.


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



 

 3 (upper) 1H (500 MHz) MAS NMR spectrum of flutamide: recorded in 8 scans with a recycle delay of 30 s at 60 kHz MAS and (lower) 13C (125 MHz) CPMAS NMR ...


 

 (upper) 1H (500 MHz) MAS NMR spectrum of flufenamic acid and (

 Molecular structure of cocaine (I), flutamide (II), flufenamic acid (


 

 Comparison between the structure of flutamide determined by powder 1H NMR and computational modelling here and




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

*
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
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
Phys. Chem. Chem. Phys., 2013,15, 8069-8080

DOI: 10.1039/C3CP41095A                                                                                                                                                                                                                                                                                   http://pubs.rsc.org/en/content/articlelanding/2013/cp/c3cp41095a#!divAbstract                                                 ////////////////////                                                                                                                                                                                                                                                                                                                                              odense,  denmark                                                                                                                                                                                                                                                                                                   



Nørregade 16, 5. tv, 5000 Odense C






Map of Odense Denmark
Odense
City in Denmark
Odense is the third largest city in Denmark. It has a population of 173,814 as of January 2015, and is the main city of the island of Funen. Wikipedia



 


 
 

 
 

 


 

 

 

 


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