Information card for entry 2006749

Structure parameters

• Chemical name: 2-methyl-5,8-dioxo-5,8-dihydro-furo[3,2-g]chromone
• Formula: C12 H6 O5
• Calculated formula: C12 H6 O5
• SMILES: c1(cc(=O)c2c(C(=O)c3c(C2=O)cco3)o1)C
• Title of publication: The Khellin Quinone
• Authors of publication: Yakoubi, Abderrahman; Jalel Eddine Hila; Habib, Boughzala; Bizid, Abdelmalek
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1949 - 1950
• a: 7.552 ± 0.003 Å
• b: 8.172 ± 0.001 Å
• c: 15.624 ± 0.003 Å
• α: 90°
• β: 99.29 ± 0.02°
• γ: 90°
• Cell volume: 951.6 ± 0.4 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: 0.0799
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections: 0.1205
• Weighted residual factors for significantly intense reflections: 0.1035
• Goodness-of-fit parameter for all reflections: 1.093
• Goodness-of-fit parameter for significantly intense reflections: 1.19
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No