Information card for entry 1542879

Structure parameters

• Chemical name: 5-Bromo-1-octylindoline-2,3-dione
• Formula: C16 H20 Br N O2
• Calculated formula: C16 H20 Br N O2
• SMILES: Brc1cc2c(cc1)N(C(=O)C2=O)CCCCCCCC
• Title of publication: 5-Bromo-1-octylindoline-2,3-dione
• Authors of publication: Kharbach, Yassine; Kandri Rodi, Youssef; Capet, Frédéric; Essassi, El Mokhtar; El Ammari, Lahcen
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 3
• Pages of publication: x160371
• a: 4.5284 ± 0.0002 Å
• b: 13.2044 ± 0.0006 Å
• c: 25.9133 ± 0.0011 Å
• α: 96.663 ± 0.003°
• β: 90.728 ± 0.003°
• γ: 95.393 ± 0.003°
• Cell volume: 1531.77 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes