Information card for entry 2013145

Structure parameters

• Chemical name: 7,7'-Oxybis(2,8-dioxatricyclo[3.3.3.0^1,5^]undecan-3-one)
• Formula: C18 H22 O7
• Calculated formula: C18 H22 O7
• SMILES: O=C1O[C@@]23[C@@](C1)(CCC2)C[C@@H](O3)O[C@@H]1O[C@]23[C@](C1)(CCC2)CC(=O)O3.O=C1O[C@]23[C@](C1)(CCC2)C[C@H](O3)O[C@H]1O[C@@]23[C@@](C1)(CCC2)CC(=O)O3
• 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: 11.571 ± 0.005 Å
• b: 27.069 ± 0.01 Å
• c: 10.754 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3368 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes