Journal
POWDER DIFFRACTION
Volume 31, Issue 3, Pages 205-210Publisher
CAMBRIDGE UNIV PRESS
DOI: 10.1017/S0885715616000294
Keywords
trandolapril; powder diffraction; structure solution; density functional theory
Funding
- Canadian Foundation for Innovation
- Natural Sciences and Engineering Research Council of Canada
- National Research Council Canada
- Canadian Institutes of Health Research
- Government of Saskatchewan
- Western Economic Diversification Canada
- University of Saskatchewan
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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) angstrom (C24H34N2O5, Z = 4, space group P2(1)2(1)2(1)). 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. (C) 2016 International Centre for Diffraction Data.
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