The crystal structure of trandolapril, C24H34N2O5: an example of the utility of raw data deposition in the powder diffraction file
作者： Joel W. Reid , James A. Kaduk , Martin Vickers
DOI: 10.1017/S0885715616000294
关键词: Rietveld refinement 、 Parallel tempering 、 Powder diffraction 、 Crystallography 、 Lattice (order) 、 Crystal structure 、 Polymorphism (materials science) 、 Materials science 、 Orthorhombic crystal system 、 Density functional theory
摘要: 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 Powder Diffraction File. Rietveld refinement was performed GSAS yielding orthorhombic lattice parameters a = 19.7685(4), b 15.0697(4), c 7.6704(2) A (C24H34N2O5, Z 4, space group P212121). results were compared density functional theory (DFT) calculations CRYSTAL14. While structures are similar, discrepancies observed configuration octahydroindole ring between DFT structures, suggesting refined calculated molecules diastereomers.
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