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Information card for entry 1547588
Preview
| Coordinates | 1547588.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H26 N2 O3 S |
|---|---|
| Calculated formula | C21 H26 N2 O3 S |
| SMILES | S(=O)(=O)(N1CCC[C@H]1[C@H](Nc1ccc(OC)cc1)C=C)c1ccc(cc1)C |
| Title of publication | Enantioselective Synthesis of 1,2-Diamines Containing Tertiary and Quaternary Centers through Rhodium-Catalyzed DYKAT of Racemic Allylic Trichloroacetimidates. |
| Authors of publication | Mwenda, Edward T.; Nguyen, Hien M. |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 18 |
| Pages of publication | 4814 - 4817 |
| a | 6.3983 ± 0.0006 Å |
| b | 8.7684 ± 0.0009 Å |
| c | 17.9628 ± 0.0018 Å |
| α | 90° |
| β | 99.675 ± 0.005° |
| γ | 90° |
| Cell volume | 993.43 ± 0.17 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 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 | 0.0454 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0818 |
| Weighted residual factors for all reflections included in the refinement | 0.0871 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1547588.cif |
| 201739 | 2017-10-05 | cif/ Adding structures of 1547588 via cif-deposit CGI script. |
1547588.cif |
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Users of the data should acknowledge the original authors of the
structural data.