Information card for entry 2220461

Structure parameters

• Chemical name: 6-Bromo-1-butylindoline-2,3-dione
• Formula: C12 H12 Br N O2
• Calculated formula: C12 H12 Br N O2
• SMILES: CCCCN1C(=O)C(=O)c2c1cc(Br)cc2
• Title of publication: 6-Bromo-1-butylindoline-2,3-dione
• Authors of publication: Ji, Lei; Fang, Qi; Fan, Jian-dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o136
• a: 13.3097 ± 0.0002 Å
• b: 11.8793 ± 0.0002 Å
• c: 16.2238 ± 0.0002 Å
• α: 90°
• β: 112.34 ± 0.001°
• γ: 90°
• Cell volume: 2372.62 ± 0.06 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1028
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes