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Information card for entry 2101872
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| Coordinates | 2101872.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | cinchonidinium (S)-mandelate |
|---|---|
| Formula | C27 H30 N2 O4 |
| Calculated formula | C27 H30 N2 O4 |
| SMILES | [O-]C(=O)[C@@H](O)c1ccccc1.O[C@H](c1c2ccccc2ncc1)[C@H]1[NH+]2CC[C@@H](C1)[C@H](C2)C=C |
| Title of publication | A Study of Diastereomeric Mandelate Salts of Cinchonidine and the Relation to Their Quasidiastereomeric Analogues |
| Authors of publication | Gjerløv, A.; Larsen, S. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 4 |
| Pages of publication | 708 - 718 |
| a | 21.4 ± 0.002 Å |
| b | 6.2777 ± 0.0006 Å |
| c | 17.853 ± 0.002 Å |
| α | 90° |
| β | 109.304 ± 0.008° |
| γ | 90° |
| Cell volume | 2263.6 ± 0.4 Å3 |
| Cell temperature | 122 ± 1 K |
| Ambient diffraction temperature | 122 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0261 |
| Residual factor for significantly intense reflections | 0.0259 |
| Weighted residual factors for all reflections | 0.0723 |
| Weighted residual factors for significantly intense reflections | 0.0721 |
| Goodness-of-fit parameter for all reflections | 0.944 |
| Goodness-of-fit parameter for significantly intense reflections | 0.946 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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