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The crystal structure of trandolapril, C24H34N2O5: an example of the utility of raw data deposition in the powder diffraction file

Published online by Cambridge University Press:  14 June 2016

Joel W. Reid ,
James A. Kaduk  and
Martin Vickers
Joel W. Reid*
Affiliation:
Canadian Light Source, 44 Innovation Boulevard, Saskatoon, SK, S7N 2V3, Canada
James A. Kaduk
Affiliation:
Illinois Institute of Technology, 3101 S. Dearborn St., Chicago, Illinois 60616
Martin Vickers
Affiliation:
Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK
*
a)Author to whom correspondence should be addressed. Electronic mail: joel.reid@lightsource.ca
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Abstract

The crystal structure of trandolapril has been solved by parallel tempering using the FOX software package with laboratory powder diffraction data submitted to and published in the Powder Diffraction File. Rietveld refinement was performed with the software package GSAS yielding orthorhombic lattice parameters of a = 19.7685(4), b = 15.0697(4), and c = 7.6704(2) Å (C24H34N2O5, Z = 4, space group P212121). The Rietveld refinement results were compared with density functional theory (DFT) calculations performed with CRYSTAL14. While the structures are similar, discrepancies are observed in the configuration of the octahydroindole ring between the Rietveld and DFT structures, suggesting the refined and calculated molecules are diastereomers.

Keywords

trandolaprilpowder diffractionstructure solutiondensity functional theory
Type
Technical Articles
Information
Powder Diffraction , Volume 31 , Issue 3 , September 2016 , pp. 205 - 210
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Copyright
Copyright © International Centre for Diffraction Data 2016 

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