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Information card for entry 1529866
Preview
| Coordinates | 1529866.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H23 N O3 S |
|---|---|
| Calculated formula | C24 H23 N O3 S |
| SMILES | S(=O)(=O)(N1c2ccccc2[C@H](O)[C@@H](C1)C(=C)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1c2ccccc2[C@@H](O)[C@H](C1)C(=C)c1ccccc1)c1ccc(cc1)C |
| Title of publication | Cationic Pd(II)-Catalyzed Cyclization of N-Tosyl-aniline Tethered Allenyl Aldehydes with Arylboronic Acids: Diastereo- and Enantioselective Synthesis of Tetrahydroquinoline Derivatives. |
| Authors of publication | Zhang, Xiaojuan; Han, Xiuling; Lu, Xiyan |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 15 |
| Pages of publication | 3910 - 3913 |
| a | 9.2832 ± 0.0019 Å |
| b | 10.302 ± 0.002 Å |
| c | 12.39 ± 0.002 Å |
| α | 76.387 ± 0.004° |
| β | 83.994 ± 0.005° |
| γ | 64.267 ± 0.004° |
| Cell volume | 1037.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0793 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1285 |
| Weighted residual factors for all reflections included in the refinement | 0.148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529866.cif |
| 154522 | 2015-09-05 | cif/ Adding structures of 1529866 via cif-deposit CGI script. |
1529866.cif |
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Users of the data should acknowledge the original authors of the
structural data.