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Information card for entry 4034620
Preview
| Coordinates | 4034620.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | N-methylisatin |
|---|---|
| Chemical name | 1-methylindole-2,3-dione |
| Formula | C9 H7 N O2 |
| Calculated formula | C9 H7 N O2 |
| SMILES | C1(=O)C(=O)c2ccccc2N1C |
| Title of publication | Electrosynthesis of N-Methylisatin. |
| Authors of publication | Martínez Suárez, Jaime F; Caram, José A; Echeverría, Gustavo A; Piro, Oscar E.; Gennaro, Ana M.; Mirífico, María V |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 11 |
| Pages of publication | 6879 - 6885 |
| a | 8.33461 ± 0.00016 Å |
| b | 10.798 ± 0.0002 Å |
| c | 17.6151 ± 0.0003 Å |
| α | 90° |
| β | 103.262 ± 0.0019° |
| γ | 90° |
| Cell volume | 1543.03 ± 0.05 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0479 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.1287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
4034620.cif |
| 223098 | 2019-11-04 | cif/ Adding structures of 4034620 via cif-deposit CGI script. |
4034620.cif |
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Users of the data should acknowledge the original authors of the
structural data.