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Information card for entry 1558411
Preview
| Coordinates | 1558411.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (S)-1-Phenylethylammonium (R)-Mandelate |
|---|---|
| Formula | C16 H19 N O3 |
| Calculated formula | C16 N O3 |
| SMILES | O=C([O-])[C@H](O)c1ccccc1.[NH3+][C@@H](C)c1ccccc1 |
| Title of publication | Crystal Structure of (S)-1-Phenylethylammonium (R)-Mandelate and a Comparison of Diastereomeric Mandelate Salts of 1-Phenylethylamine |
| Authors of publication | de Diego, Heidi Lopez |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1994 |
| Journal volume | 48 |
| Pages of publication | 306 - 311 |
| a | 6.398 ± 0.001 Å |
| b | 14.807 ± 0.003 Å |
| c | 16.109 ± 0.002 Å |
| α | 75.33 ± 0.01° |
| β | 82.974 ± 0.002° |
| γ | 81.03 ± 0.02° |
| Cell volume | 1452.8 ± 0.4 Å3 |
| Ambient diffraction temperature | 122 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253440 (current) | 2020-06-25 | cif/ Adding structures of 1558411 via cif-deposit CGI script. |
1558411.cif |
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Users of the data should acknowledge the original authors of the
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