Information card for entry 2013144

Structure parameters

• Chemical name: 2,8-Dioxatricyclo[3.3.3.0^1,5^]undecane-3,7-dione
• Formula: C9 H10 O4
• Calculated formula: C9 H10 O4
• SMILES: C123OC(=O)CC1(CC(=O)O2)CCC3
• Title of publication: Two new heterocyclic [3.3.3.0^1,5^]-propellanoid compounds: 2,8-dioxatricyclo[3.3.3.0^1,5^]undecane-3,7-dione and a related dimer
• Authors of publication: Tsao, Jonglin F.; Faruqi, Sana R.; Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o57 - o59
• a: 12.697 ± 0.003 Å
• b: 12.24 ± 0.005 Å
• c: 11.509 ± 0.004 Å
• α: 90°
• β: 106.79 ± 0.02°
• γ: 90°
• Cell volume: 1712.4 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.091
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.158
• 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: Yes
• Has Fobs: Yes