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Information card for entry 4517568
Preview
| Coordinates | 4517568.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H14 Cl I N2 O2 |
|---|---|
| Calculated formula | C17 H14 Cl I N2 O2 |
| SMILES | Ic1n(nc2c1ccc(c2)C(=O)OC)C(c1ccc(Cl)cc1)C |
| Title of publication | Dual Cobalt and Photoredox Catalysis Enabled Intermolecular Oxidative Hydrofunctionalization |
| Authors of publication | Sun, Han-Li; Yang, Fan; Ye, Wei-Ting; Wang, Jun-Jie; Zhu, Rong |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 9 |
| Pages of publication | 4983 - 4989 |
| a | 31.3169 ± 0.0009 Å |
| b | 13.0613 ± 0.0003 Å |
| c | 7.9634 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3257.34 ± 0.15 Å3 |
| Cell temperature | 179.99 ± 0.1 K |
| Ambient diffraction temperature | 179.99 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 41 |
| Hermann-Mauguin space group symbol | A e a 2 |
| Hall space group symbol | A 2 -2ab |
| Residual factor for all reflections | 0.0302 |
| Residual factor for significantly intense reflections | 0.0233 |
| Weighted residual factors for significantly intense reflections | 0.0505 |
| Weighted residual factors for all reflections included in the refinement | 0.0525 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation probe | x-ray |
| 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. |
4517568.cif |
| 257010 | 2020-10-04 | cif/ Updating files of 4517568 Original log message: Adding full bibliography for 4517568.cif. |
4517568.cif |
| 251424 | 2020-05-04 | cif/ Updating files of 4517568 Original log message: Adding full bibliography for 4517568.cif. |
4517568.cif |
| 250688 | 2020-04-14 | cif/ Adding structures of 4517568 via cif-deposit CGI script. |
4517568.cif |
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Users of the data should acknowledge the original authors of the
structural data.