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Information card for entry 1559444
Preview
| Coordinates | 1559444.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (R,R)-Tartrate Salt of (‒)-(S)-Ketamine |
|---|---|
| Formula | C17 H26 Cl N O9 |
| Calculated formula | C17 Cl N O9 |
| SMILES | Clc1c(cccc1)[C@]1([NH2+]C)CCCCC1=O.O=C([O-])[C@@H](O)[C@H](O)C(=O)O.O.O |
| Title of publication | The Absolute Configuration of Ketamine ‒ a General Anaesthetic. The Crystal Structure of the (R,R)-Tartrate Salt of (‒)-(S)-Ketamine |
| Authors of publication | Ratti-Moberg, Enrica; Groth, Per; Aasen, Arne Jorgen |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1991 |
| Journal volume | 45 |
| Pages of publication | 108 - 110 |
| a | 7.245 ± 0.004 Å |
| b | 11.637 ± 0.005 Å |
| c | 22.993 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1938.5 ± 1.5 Å3 |
| Ambient diffraction temperature | 143 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.0424 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258679 (current) | 2020-11-03 | cif/ Adding structures of 1559444 via cif-deposit CGI script. |
1559444.cif |
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Users of the data should acknowledge the original authors of the
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