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Information card for entry 4134699
Preview
| Coordinates | 4134699.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H20 Br N O |
|---|---|
| Calculated formula | C26 H20 Br N O |
| SMILES | Brc1ccc(cc1)C[C@@]1(C(=O)C(=C(c2ccccc2)CC1)c1ccccc1)C#N |
| Title of publication | Enantioselective Assembly of Cycloenones with a Nitrile-Containing All-Carbon Quaternary Center from Malononitriles Enabled by Ni Catalysis. |
| Authors of publication | Lu, Zhiwu; Hu, Xu-Dong; Zhang, Hui; Zhang, Xiao-Wen; Cai, Jinhui; Usman, Muhammad; Cong, Hengjiang; Liu, Wen-Bo |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 16 |
| Pages of publication | 7328 - 7333 |
| a | 23.866 ± 0.002 Å |
| b | 6.6629 ± 0.0006 Å |
| c | 13.5743 ± 0.0011 Å |
| α | 90° |
| β | 94.136 ± 0.003° |
| γ | 90° |
| Cell volume | 2152.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0331 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0863 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4134699.cif |
| 251447 | 2020-05-04 | cif/ Updating files of 4134698, 4134699 Original log message: Adding full bibliography for 4134698--4134699.cif. |
4134699.cif |
| 250772 | 2020-04-16 | cif/ Adding structures of 4134699 via cif-deposit CGI script. |
4134699.cif |
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Users of the data should acknowledge the original authors of the
structural data.