Information card for entry 2226673

Structure parameters

• Chemical name: 3-Methyl-4<i>H</i>-chromen-4-one
• Formula: C10 H8 O2
• Calculated formula: C10 H8 O2
• SMILES: c12c(c(=O)c(co2)C)cccc1
• Title of publication: 3-Methyl-4<i>H</i>-chromen-4-one
• Authors of publication: Hao, Lujiang; Chen, Jiangkui; Zhang, Xiaofei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1564
• a: 6.5284 ± 0.0013 Å
• b: 7.221 ± 0.0014 Å
• c: 8.9834 ± 0.0018 Å
• α: 75.137 ± 0.002°
• β: 78.169 ± 0.002°
• γ: 80.895 ± 0.002°
• Cell volume: 398.12 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes