Reid, JW;
Kaduk, JA;
Vickers, M;
(2016)
The crystal structure of trandolapril, C24H34N2O5: an example of the utility of raw data deposition in the powder diffraction file.
Powder Diffraction
, 31
(3)
pp. 205-210.
10.1017/S0885715616000294.
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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.
| Type: | Article |
|---|---|
| Title: | The crystal structure of trandolapril, C24H34N2O5: an example of the utility of raw data deposition in the powder diffraction file |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1017/S0885715616000294 |
| Publisher version: | http://dx.doi.org/10.1017/S0885715616000294 |
| Language: | English |
| Additional information: | This article has been published in a revised form in Powder Diffraction: http://dx.doi.org/10.1017/S0885715616000294. This version is free to view and download for private research and study only. Not for re-distribution, re-sale or use in derivative works. Copyright © International Centre for Diffraction Data 2016. |
| Keywords: | science & technology, technology, materials science, characterization & testing, materials science, trandolapril, powder diffraction, structure solution, density functional theory, essential-hypertension, polymorphism, density, pattern |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1519753 |
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