Information card for entry 2214483

Structure parameters

• Chemical name: 4,6-Dimethyl-2<i>H</i>-chromen-2-one
• Formula: C11 H10 O2
• Calculated formula: C11 H10 O2
• SMILES: o1c2ccc(cc2c(cc1=O)C)C
• Title of publication: 4,6-Dimethyl-2<i>H</i>-chromen-2-one
• Authors of publication: He-Wen Wang; Ya-Qing Feng; Jin-Qiang Xue; Zhi-Qiang Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3556 - o3556
• a: 7.056 ± 0.004 Å
• b: 8.854 ± 0.004 Å
• c: 13.976 ± 0.006 Å
• α: 90°
• β: 104.8 ± 0.02°
• γ: 90°
• Cell volume: 844.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1055
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes