Information card for entry 7155850

Structure parameters

• Formula: C12 H12 Br3 N O
• Calculated formula: C12 H12 Br3 N O
• SMILES: BrC(Br)(Br)CC1(c2c(N(C1=O)C)cccc2)C
• Title of publication: Tandem radical cyclization to construct poly-brominated 2-oxindoles
• Authors of publication: Chen, Fengjuan; Wang, Yajun; Zhao, Shijun; Jiang, Wei; Huo, Cong-De
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 9.8885 ± 0.0004 Å
• b: 11.7756 ± 0.0004 Å
• c: 24.4823 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2850.79 ± 0.19 ų
• Cell temperature: 298.84 ± 0.1 K
• Ambient diffraction temperature: 298.84 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No