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Information card for entry 7155819
Preview
| Coordinates | 7155819.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H13 N3 O2 |
|---|---|
| Calculated formula | C14 H13 N3 O2 |
| SMILES | O=C(Nc1c(cccc1)C(=O)N)c1nc(ccc1)C |
| Title of publication | Copper–Catalyzed Transformation of Ketones to Amides via C(CO)–C(alkyl) Bond Cleavage Directed by Picolinamide |
| Authors of publication | Ma, Haojie; Zhou, Xiaoqiang; Zhan, Zhenzhen; Wei, Daidong; Shi, Chong; Liu, Xingxing; Huang, Guosheng |
| Journal of publication | Org. Biomol. Chem. |
| Year of publication | 2017 |
| a | 30.029 ± 0.004 Å |
| b | 5.0205 ± 0.0005 Å |
| c | 17.915 ± 0.002 Å |
| α | 90° |
| β | 104.28 ± 0.013° |
| γ | 90° |
| Cell volume | 2617.4 ± 0.5 Å3 |
| Cell temperature | 298.84 ± 0.1 K |
| Ambient diffraction temperature | 298.84 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1752 |
| Residual factor for significantly intense reflections | 0.073 |
| Weighted residual factors for significantly intense reflections | 0.1332 |
| Weighted residual factors for all reflections included in the refinement | 0.1797 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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 |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155819.cif |
| 199763 | 2017-08-15 | cif/ Adding structures of 7155819 via cif-deposit CGI script. |
7155819.cif |
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Users of the data should acknowledge the original authors of the
structural data.