Information card for entry 2200530

Structure parameters

• Common name: 6-methylflavone
• Formula: C16 H12 O2
• Calculated formula: C16 H12 O2
• SMILES: o1c(cc(=O)c2c1ccc(c2)C)c1ccccc1
• Title of publication: 6-Methylflavone
• Authors of publication: Hall, Belinda J.; Hanrahan, Jane R.; Johnston, Graham A. R.; Hambley, Trevor W.; Hibbs, David E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: o592 - o593
• a: 4.7103 ± 0.0008 Å
• b: 11.684 ± 0.002 Å
• c: 21.352 ± 0.004 Å
• α: 90°
• β: 90.043 ± 0.003°
• γ: 90°
• Cell volume: 1175.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.085
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes