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Information card for entry 4514068
Preview
| Coordinates | 4514068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H18 N2 O3 S |
|---|---|
| Calculated formula | C23 H18 N2 O3 S |
| SMILES | S(=O)(=O)(c1ccc(NC(=O)c2ncccc2)c2c1cccc2)c1ccc(C)cc1 |
| Title of publication | Copper-Catalyzed Remote C–H Functionalizations of Naphthylamides through a Coordinating Activation Strategy and Single-Electron-Transfer (SET) Mechanism |
| Authors of publication | Li, Jun-Ming; Wang, Yong-Heng; Yu, Yang; Wu, Rui-Bo; Weng, Jiang; Lu, Gui |
| Journal of publication | ACS Catalysis |
| Year of publication | 2017 |
| Pages of publication | 2661 |
| a | 8.1462 ± 0.0003 Å |
| b | 9.4252 ± 0.0004 Å |
| c | 13.2617 ± 0.0006 Å |
| α | 104.796 ± 0.004° |
| β | 102.654 ± 0.004° |
| γ | 103.208 ± 0.004° |
| Cell volume | 915.85 ± 0.08 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0335 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0605 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4514068.cif |
| 194327 | 2017-03-18 | cif/ Adding structures of 4514068 via cif-deposit CGI script. |
4514068.cif |
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Users of the data should acknowledge the original authors of the
structural data.