Information card for entry 1507406

Structure parameters

• Formula: C22 H28 O9
• Calculated formula: C22 H28 O9
• SMILES: O=C1[C@H]2[C@@H](C=C[C@H]3CC(CC[C@@H]23)(C(=O)OC)C(=O)OC)CC(C1)(C(=O)OC)C(=O)OC.O=C1[C@@H]2[C@H](C=C[C@@H]3CC(CC[C@H]23)(C(=O)OC)C(=O)OC)CC(C1)(C(=O)OC)C(=O)OC
• Title of publication: Comparative effects of conjugated and deconjugated isomeric enones on the transannular Diels-Alder reaction.
• Authors of publication: Caussanel, Franck; Deslongchamps, Pierre; Dory, Yves L.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 25
• Pages of publication: 4799 - 4802
• a: 9.5871 ± 0.0015 Å
• b: 21.16 ± 0.004 Å
• c: 11.2517 ± 0.0016 Å
• α: 90°
• β: 90.709 ± 0.012°
• γ: 90°
• Cell volume: 2282.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0504
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No