Information card for entry 4021842

Structure parameters

• Formula: C11 H14 O4
• Calculated formula: C11 H14 O4
• SMILES: O=C1OCC[C@H]2C=CC[C@@H]([C@H]12)C(=O)OC.O=C1OCC[C@@H]2C=CC[C@H]([C@@H]12)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: 17.9961 ± 0.0005 Å
• b: 8.5436 ± 0.0002 Å
• c: 13.6219 ± 0.0004 Å
• α: 90°
• β: 94.962 ± 0.0015°
• γ: 90°
• Cell volume: 2086.54 ± 0.1 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0238
• Weighted residual factors for all reflections included in the refinement: 0.0238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0403
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No