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Information card for entry 4038551
Preview
| Coordinates | 4038551.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H12 N2 O2 |
|---|---|
| Calculated formula | C16 H12 N2 O2 |
| SMILES | N(c1c2n(=O)cccc2ccc1)C(=O)c1ccccc1 |
| Title of publication | Co(III)-Catalyzed C-H Amidation of Nitrogen Containing Heterocycles with Dioxazolones under Mild Condition. |
| Authors of publication | Dhiman, Ankit Kumar; Thakur, Ankita; Kumar, Inder; Kumar, Rakesh; Sharma, Upendra |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 8.1128 ± 0.0009 Å |
| b | 9.3254 ± 0.0011 Å |
| c | 17.1572 ± 0.0018 Å |
| α | 90° |
| β | 100.4 ± 0.011° |
| γ | 90° |
| Cell volume | 1276.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.055 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1176 |
| Weighted residual factors for all reflections included in the refinement | 0.1289 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| 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 |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4038551.cif |
| 254034 | 2020-07-07 | cif/ Adding structures of 4038551 via cif-deposit CGI script. |
4038551.cif |
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Users of the data should acknowledge the original authors of the
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