Information card for entry 2241876

Structure parameters

• Chemical name: 1-(2-Bromoethyl)indoline-2,3-dione
• Formula: C10 H8 Br N O2
• Calculated formula: C10 H8 Br N O2
• SMILES: BrCCN1c2ccccc2C(=O)C1=O
• Title of publication: Crystal and geometry-optimized structure, and Hirshfeld surface analysis of 1-(2-bromoethyl)indoline-2,3-dione
• Authors of publication: Sharmila, N.; Sundar, T. V.; Sathish, G.; Venkatesan, P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 1569 - 1573
• a: 4.6834 ± 0.0002 Å
• b: 12.9567 ± 0.0007 Å
• c: 16.113 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 977.76 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1384
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes