Information card for entry 2007443

Structure parameters

• Chemical name: 9-Methyl-8,11,12-trioxatricyclo[7.2.1.0^2,7^]dodeca-2,4,6-trien-10-one
• Formula: C10 H8 O4
• Calculated formula: C10 H8 O4
• SMILES: c12ccccc1[C@@H]1O[C@](O2)(C(=O)O1)C
• Title of publication: 9-Methyl-8,11,12-trioxatricyclo[7.2.1.0^2,7^]dodeca-2,4,6-trien-10-one
• Authors of publication: Eilers, Frank; Bach, Thorsten; Fröhlich, Roland
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 1011 - 1013
• a: 5.838 ± 0.001 Å
• b: 7.231 ± 0.001 Å
• c: 20.548 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 867.4 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.09
• Goodness-of-fit parameter for all reflections: 1.132
• Goodness-of-fit parameter for significantly intense reflections: 1.139
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No