Information card for entry 2205399

Structure parameters

• Chemical name: 6,6,8a-Trimethyl-3a,6,7,8a-tetrahydrobenzo[b]furo[3,2-d]furan-2,4(3H,5H)-dione
• Formula: C13 H16 O4
• Calculated formula: C13 H16 O4
• SMILES: O1[C@]2(OC(=O)C[C@H]2C2=C1CC(CC2=O)(C)C)C
• Title of publication: 6,6,8a-Trimethyl-3a,6,7,8a-tetrahydrobenzo[<i>b</i>]furo[3,2-<i>d</i>]furan-2,4(3<i>H</i>,5<i>H</i>)-dione
• Authors of publication: Basavegowda Nagaraj; Hemmige S. Yathirajan; Padmarajaiah Nagaraja; Daniel E. Lynch
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1041 - o1042
• a: 9.4853 ± 0.0003 Å
• b: 10.2904 ± 0.0002 Å
• c: 12.2872 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1199.32 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0288
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No