Information card for entry 2231411

Structure parameters

• Common name: 3-(bromoacetyl)-6-fluoro-2H-chromen-2-one
• Chemical name: 3-(2-Bromoacetyl)-6-fluoro-2<i>H</i>-chromen-2-one
• Formula: C11 H6 Br F O3
• Calculated formula: C11 H6 Br F O3
• SMILES: BrCC(=O)c1c(=O)oc2c(c1)cc(F)cc2
• Title of publication: 3-(2-Bromoacetyl)-6-fluoro-2<i>H</i>-chromen-2-one
• Authors of publication: HarishKumar, H. N.; Mahapatra, Sudarshan; Venugopala, K. N.; Mahadevan, Kittappa Mariswamy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2264
• a: 4.059 ± 0.0005 Å
• b: 11.7719 ± 0.0013 Å
• c: 21.608 ± 0.002 Å
• α: 90°
• β: 94.318 ± 0.01°
• γ: 90°
• Cell volume: 1029.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes