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Information card for entry 1547179
Preview
| Coordinates | 1547179.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | MePyNaph |
|---|---|
| Chemical name | 3-methyl-N-(naphthalen-1-yl)picolinamide |
| Formula | C17 H14 N2 O |
| Calculated formula | C17 H14 N2 O |
| SMILES | O=C(Nc1cccc2ccccc12)c1ncccc1C |
| Title of publication | Manganese-Catalyzed Directed Methylation of C(sp(2))-H Bonds at 25 °C with High Catalytic Turnover. |
| Authors of publication | Sato, Takenari; Yoshida, Takumi; Al Mamari, Hamad H.; Ilies, Laurean; Nakamura, Eiichi |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 19 |
| Pages of publication | 5458 - 5461 |
| a | 14.4154 ± 0.0006 Å |
| b | 6.024 ± 0.0002 Å |
| c | 15.0935 ± 0.0006 Å |
| α | 90° |
| β | 94.616 ± 0.007° |
| γ | 90° |
| Cell volume | 1306.44 ± 0.09 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0846 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1215 |
| Weighted residual factors for all reflections included in the refinement | 0.137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547179.cif |
| 202792 | 2017-11-07 | cif/ Updating files of 1547179 Original log message: Adding full bibliography for 1547179.cif. |
1547179.cif |
| 200908 | 2017-09-15 | cif/ Adding structures of 1547179 via cif-deposit CGI script. |
1547179.cif |
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Users of the data should acknowledge the original authors of the
structural data.