Information card for entry 2204828

Structure parameters

• Chemical name: 2,6-Dimethyl-4H-1-benzopyran-4-one
• Formula: C11 H10 O2
• Calculated formula: C11 H10 O2
• SMILES: o1c(C)cc(=O)c2cc(ccc12)C
• Title of publication: 2,6-Dimethyl-4<i>H</i>-1-benzopyran-4-one
• Authors of publication: Burcu Arslan; Canan Kazak; Hakan Göker
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2238 - o2240
• a: 5.4595 ± 0.0005 Å
• b: 10.1947 ± 0.0014 Å
• c: 15.8862 ± 0.0015 Å
• α: 90°
• β: 93.979 ± 0.008°
• γ: 90°
• Cell volume: 882.06 ± 0.17 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes