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Information card for entry 7213173
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Coordinates | 7213173.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | N-propionyl-(S)-phenylalanine |
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Formula | C12 H15 N O3 |
Calculated formula | C12 H15 N O3 |
SMILES | OC(=O)[C@@H](NC(=O)CC)Cc1ccccc1 |
Title of publication | The preferred conformation of α-fluoroamides |
Authors of publication | Banks, John W.; Batsanov, Andrei S.; Howard, Judith A. K.; O’Hagan, David; Rzepa, Henry S.; Martin-Santamaria, Sonsoles |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
Year of publication | 1999 |
Journal issue | 11 |
Pages of publication | 2409 |
a | 5.754 ± 0.002 Å |
b | 8.139 ± 0.002 Å |
c | 24.873 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1164.8 ± 0.5 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0467 |
Residual factor for significantly intense reflections | 0.0358 |
Weighted residual factors for all reflections | 0.1189 |
Weighted residual factors for significantly intense reflections | 0.0786 |
Goodness-of-fit parameter for all reflections | 1.065 |
Goodness-of-fit parameter for significantly intense reflections | 1.071 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7213173.html
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