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Information card for entry 1520068
Preview
| Coordinates | 1520068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H36 Br2 N4 O2 |
|---|---|
| Calculated formula | C32 H36 Br2 N4 O2 |
| SMILES | Brc1ccc(N[C@@H](c2ccccc2)[C@H](Nc2ccc(Br)cc2)c2ccccc2)cc1.O=CN(C)C.O=CN(C)C |
| Title of publication | A Highly Stereoselective Metal-Free Hydrogenation of Diimines for the Synthesis of Cis-Vicinal Diamines. |
| Authors of publication | Zhu, Xiaxia; Du, Haifeng |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 12 |
| Pages of publication | 3106 - 3109 |
| a | 10.037 ± 0.002 Å |
| b | 8.2451 ± 0.0018 Å |
| c | 18.991 ± 0.005 Å |
| α | 90° |
| β | 101.279 ± 0.002° |
| γ | 90° |
| Cell volume | 1541.3 ± 0.6 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0448 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.0966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.145 |
| 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. |
1520068.cif |
| 140277 | 2015-07-05 | cif/ Updating files of 1520068 Original log message: Adding full bibliography for 1520068.cif. |
1520068.cif |
| 137514 | 2015-05-29 | cif/ Adding structures of 1520068 via cif-deposit CGI script. |
1520068.cif |
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Users of the data should acknowledge the original authors of the
structural data.