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Information card for entry 1553975
Preview
| Coordinates | 1553975.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H23 N O S |
|---|---|
| Calculated formula | C22 H23 N O S |
| SMILES | s1cccc1CN1CCc2ccccc2[C@H]1C[C@H](O)c1ccccc1 |
| Title of publication | Ruthenium-catalyzed dynamic kinetic asymmetric transfer hydrogenation: stereoselective access to syn 2-(1,2,3,4-tetrahydro-1-isoquinolyl)ethanol derivatives |
| Authors of publication | Zheng, Long-Sheng; Phansavath, Phannarath; Ratovelomanana-Vidal, Virginie |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 8 |
| Pages of publication | 1366 |
| a | 5.6782 ± 0.0002 Å |
| b | 8.5568 ± 0.0003 Å |
| c | 38.5091 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1871.05 ± 0.1 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 1 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 all reflections | 0.042 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.0934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553975.cif |
| 236225 | 2019-11-24 | cif/ Adding structures of 1553974, 1553975 via cif-deposit CGI script. |
1553975.cif |
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Users of the data should acknowledge the original authors of the
structural data.