Information card for entry 4022311

Structure parameters

• Formula: C29 H44 O9
• Calculated formula: C29 H44 O9
• SMILES: C1C(=C(C([C@H]2C=C[C@@H]3[C@H]([C@]12C)[C@H](C[C@H]([C@H]3OCOC)COC(=O)C(C)(C)C)OC(=O)C)(C)C)O)C(=O)OC.C1C(=C(C([C@@H]2C=C[C@H]3[C@@H]([C@@]12C)[C@@H](C[C@@H]([C@@H]3OCOC)COC(=O)C(C)(C)C)OC(=O)C)(C)C)O)C(=O)OC
• 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: 13.676 ± 0.005 Å
• b: 16.9509 ± 0.0016 Å
• c: 13.899 ± 0.003 Å
• α: 90°
• β: 113.728 ± 0.019°
• γ: 90°
• Cell volume: 2949.6 ± 1.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No