Information card for entry 1543457

Structure parameters

• Chemical name: 5-Bromo-1-methylindoline-2,3-dione
• Formula: C9 H6 Br N O2
• Calculated formula: C9 H6 Br N O2
• SMILES: c12c(ccc(c1)Br)N(C(=O)C2=O)C
• Title of publication: 5-Bromo-1-methylindoline-2,3-dione
• Authors of publication: Kharbach, Yassine; Haoudi, Amal; Capet, Frédéric; Mazzah, Ahmed; El Ammari, Lahcen
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 5
• Pages of publication: x160792
• a: 4.0634 ± 0.0001 Å
• b: 11.9235 ± 0.0003 Å
• c: 18.0978 ± 0.0005 Å
• α: 90°
• β: 96.17 ± 0.002°
• γ: 90°
• Cell volume: 871.76 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes