Information card for entry 1545567

Structure parameters

• Chemical name: 7-Methyl-1<i>H</i>-indole-2,3-dione
• Formula: C9 H7 N O2
• Calculated formula: C9 H7 N O2
• SMILES: O=C1Nc2c(C1=O)cccc2C
• Title of publication: 7-Methyl-1<i>H</i>-indole-2,3-dione
• Authors of publication: Lyncee, Myrria-Tahisha A.; Desikan, Vasumathi; Golen, James A.; Manke, David R.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 3
• Pages of publication: x170378
• a: 7.8114 ± 0.001 Å
• b: 3.8832 ± 0.0004 Å
• c: 24.362 ± 0.003 Å
• α: 90°
• β: 99.055 ± 0.005°
• γ: 90°
• Cell volume: 729.77 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 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: 0.0452
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes