Information card for entry 2225519

Structure parameters

• Common name: 4'-bromo-6-methylflavone
• Chemical name: 2-(4-Bromophenyl)-6-methyl-4<i>H</i>-1-benzopyran-4-one
• Formula: C16 H11 Br O2
• Calculated formula: C16 H11 Br O2
• SMILES: Brc1ccc(c2oc3ccc(cc3c(=O)c2)C)cc1
• Title of publication: 2-(4-Bromophenyl)-6-methyl-4<i>H</i>-1-benzopyran-4-one (4'-bromo-6-methylflavone)
• Authors of publication: Janeczko, Tomasz; Białońska, Agata; Kostrzewa-Susłow, Edyta
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o966 - o967
• a: 13.759 ± 0.003 Å
• b: 6.873 ± 0.002 Å
• c: 13.46 ± 0.002 Å
• α: 90°
• β: 90.25 ± 0.03°
• γ: 90°
• Cell volume: 1272.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes