Information card for entry 2016552

Structure parameters

• Chemical name: tetramethyl <i>cis</i>,<i>cis</i>-3,7-diacetoxybicyclo[3.3.0]octa-2,6-diene- 2,4-<i>exo</i>,6,8-<i>exo</i>-tetracarboxylate
• Formula: C20 H22 O12
• Calculated formula: C20 H22 O12
• SMILES: O(C(=O)C)C1=C([C@H]2[C@@H]([C@H]1C(=O)OC)C(=C(OC(=O)C)[C@@H]2C(=O)OC)C(=O)OC)C(=O)OC.O(C(=O)C)C1=C([C@@H]2[C@H]([C@@H]1C(=O)OC)C(=C(OC(=O)C)[C@H]2C(=O)OC)C(=O)OC)C(=O)OC
• Title of publication: Five bicyclo[3.3.0]octa-2,6-dienes
• Authors of publication: Vega, Andrés; Donoso-Tauda, Oscar; Ibañez, Andres; Escobar, Carlos A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o199 - o204
• a: 10.0095 ± 0.0005 Å
• b: 20.9263 ± 0.0012 Å
• c: 10.1881 ± 0.0006 Å
• α: 90°
• β: 90.507 ± 0.001°
• γ: 90°
• Cell volume: 2133.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0807
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes