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Information card for entry 4517521
Preview
| Coordinates | 4517521.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H20 N2 O |
|---|---|
| Calculated formula | C25 H20 N2 O |
| SMILES | O=c1n2c(cc3c1cccc3)C(=C(c1ncccc1)C2(C)C)c1ccccc1 |
| Title of publication | Domino C–H Activation/Directing Group Migration/Alkyne Annulation: Unique Selectivity by d6-Cobalt(III) Catalysts |
| Authors of publication | Zhu, Cuiju; Kuniyil, Rositha; Jei, Becky B.; Ackermann, Lutz |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 7 |
| Pages of publication | 4444 - 4450 |
| a | 8.7963 ± 0.0009 Å |
| b | 10.354 ± 0.0012 Å |
| c | 11.5419 ± 0.0014 Å |
| α | 110.43 ± 0.003° |
| β | 100.373 ± 0.003° |
| γ | 101.27 ± 0.004° |
| Cell volume | 930.16 ± 0.19 Å3 |
| Cell temperature | 100.01 K |
| Ambient diffraction temperature | 100.01 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0469 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517521.cif |
| 257006 | 2020-10-04 | cif/ Updating files of 4517519, 4517520, 4517521 Original log message: Adding full bibliography for 4517519--4517521.cif. |
4517521.cif |
| 250043 | 2020-04-04 | cif/ Updating files of 4517519, 4517520, 4517521 Original log message: Adding full bibliography for 4517519--4517521.cif. |
4517521.cif |
| 249737 | 2020-03-27 | cif/ Adding structures of 4517521 via cif-deposit CGI script. |
4517521.cif |
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Users of the data should acknowledge the original authors of the
structural data.