Information card for entry 2231900

Structure parameters

• Chemical name: 1-(6,8-Dibromo-2-methylquinolin-3-yl)ethanone
• Formula: C12 H9 Br2 N O
• Calculated formula: C12 H9 Br2 N O
• SMILES: Brc1c2nc(c(cc2cc(Br)c1)C(=O)C)C
• Title of publication: 1-(6,8-Dibromo-2-methylquinolin-3-yl)ethanone
• Authors of publication: Prasath, R.; Bhavana, P.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2664
• a: 9.7549 ± 0.0005 Å
• b: 11.1719 ± 0.0006 Å
• c: 11.5629 ± 0.0005 Å
• α: 99.043 ± 0.004°
• β: 93.33 ± 0.004°
• γ: 111.733 ± 0.005°
• Cell volume: 1146.69 ± 0.11 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: 0.0512
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes