Information card for entry 4034620

Structure parameters

• 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 ų
• 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