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Information card for entry 1544180
Preview
| Coordinates | 1544180.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H18 N2 O2 S |
|---|---|
| Calculated formula | C16 H18 N2 O2 S |
| SMILES | S(=O)(=O)(N[C@@H]1Cc2c(NC1)cccc2)c1ccc(cc1)C |
| Title of publication | Enantioselective transfer hydrogenation, a key step for the synthesis of 3-aminotetrahydroquinolines |
| Authors of publication | Aillerie, Alexandre; Lemau de Talencé, Vincent; Dumont, Clément; Pellegrini, Sylvain; Capet, Frédéric; Bousquet, Till; Pélinski, Lydie |
| Journal of publication | New J. Chem. |
| Year of publication | 2016 |
| Journal volume | 40 |
| Journal issue | 11 |
| Pages of publication | 9034 |
| a | 6.4138 ± 0.0006 Å |
| b | 7.6858 ± 0.0007 Å |
| c | 15.2182 ± 0.0014 Å |
| α | 90° |
| β | 99.722 ± 0.003° |
| γ | 90° |
| Cell volume | 739.41 ± 0.12 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299.43 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0422 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0863 |
| Weighted residual factors for all reflections included in the refinement | 0.0903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544180.cif |
| 188264 | 2016-11-08 | cif/ Updating files of 1544180 Original log message: Adding full bibliography for 1544180.cif. |
1544180.cif |
| 186705 | 2016-09-22 | cif/ Adding structures of 1544180 via cif-deposit CGI script. |
1544180.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.