Information card for entry 4021845

Structure parameters

• Formula: C15 H14 O4
• Calculated formula: C15 H14 O4
• SMILES: O1C(=O)[C@@H]2[C@H](CC=C[C@H]2c2ccccc12)C(=O)OC.O1C(=O)[C@H]2[C@@H](CC=C[C@@H]2c2ccccc12)C(=O)OC
• Title of publication: Intramolecular Diels-Alder Reactions of Ester Linked 1,3,9-Decatrienes: Cis/Trans Selectivity in Thermal and Lewis Acid Promoted Reactions of Ethylene-Tethered and Benzo-Tethered Systems
• Authors of publication: Emma L. Pearson; Laurence C. H. Kwan; Craig I. Turner; Garth A. Jones; Anthony C. Willis; Michael N. Paddon-Row; Michael S. Sherburn
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6099 - 6109
• a: 5.8162 ± 0.0001 Å
• b: 19.9828 ± 0.0006 Å
• c: 21.1044 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2452.84 ± 0.11 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections included in the refinement: 0.0389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1352
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No