Information card for entry 2235370

Structure parameters

• Chemical name: 5,6-dimethyl-1,2,9,10-tetrahydropyrano[3,2-<i>f</i>]chromene-3,8-dione
• Formula: C14 H14 O4
• Calculated formula: C14 H14 O4
• SMILES: O=C1CCc2c(O1)c(C)c(c1c2CCC(=O)O1)C
• Title of publication: 5,6-Dimethyl-1,2,9,10-tetrahydropyrano[3,2-<i>f</i>]chromene-3,8-dione
• Authors of publication: Goswami, Shailesh K.; Hanton, Lyall R.; McAdam, C. John; Moratti, Stephen C.; Simpson, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2216
• a: 16.0726 ± 0.0002 Å
• b: 8.7982 ± 0.0001 Å
• c: 8.0555 ± 0.0001 Å
• α: 90°
• β: 96.1134 ± 0.0007°
• γ: 90°
• Cell volume: 1132.65 ± 0.02 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes