Information card for entry 1543224

Structure parameters

• Chemical name: 4-Chloro-1<i>H</i>-indole-2,3-dione
• Formula: C8 H4 Cl N O2
• Calculated formula: C8 H4 Cl N O2
• SMILES: Clc1c2C(=O)C(=O)Nc2ccc1
• Title of publication: 4-Chloro-1<i>H</i>-indole-2,3-dione
• Authors of publication: Juma, Rashid M.; Golen, James A.; Manke, David R.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: x160689
• a: 8.2745 ± 0.0008 Å
• b: 6.0367 ± 0.0006 Å
• c: 14.8609 ± 0.0014 Å
• α: 90°
• β: 104.746 ± 0.005°
• γ: 90°
• Cell volume: 717.86 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.06 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes