Information card for entry 4022310

Structure parameters

• Formula: C27 H40 O8
• Calculated formula: C27 H40 O8
• SMILES: C(OC(=O)C(C)(C)C)[C@@H]1[C@H](OCOC)[C@@H]2[C@@H]([C@]3(CC(=C(O)C(C)(C)[C@@H]3C=C2)C(=O)OC)C)C(=O)C1.C(OC(=O)C(C)(C)C)[C@H]1[C@@H](OCOC)[C@H]2[C@H]([C@@]3(CC(=C(O)C(C)(C)[C@H]3C=C2)C(=O)OC)C)C(=O)C1
• Title of publication: First Experimental and Theoretical Evidence of a Deactivating Enone Dienophile in the Transannular Diels-Alder Reaction
• Authors of publication: Élyse Bourque; Pierre Deslongchamps; Yves L. Dory
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 2390 - 2397
• a: 15.8491 ± 0.0011 Å
• b: 9.845 ± 0.017 Å
• c: 17.9449 ± 0.0012 Å
• α: 90°
• β: 106.43 ± 0.006°
• γ: 90°
• Cell volume: 2686 ± 5 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: 0.1288
• Residual factor for significantly intense reflections: 0.1029
• Weighted residual factors for significantly intense reflections: 0.3085
• Weighted residual factors for all reflections included in the refinement: 0.3466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.391
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No