Information card for entry 4021846

Structure parameters

• Formula: C14 H14 O2
• Calculated formula: C14 H14 O2
• SMILES: O1c2c([C@H]3C=CC[C@H]([C@H]3C1=O)C)cccc2.O1c2c([C@@H]3C=CC[C@@H]([C@@H]3C1=O)C)cccc2
• 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: 5.1908 ± 0.0002 Å
• b: 10.1089 ± 0.0005 Å
• c: 11.0009 ± 0.0006 Å
• α: 90.472 ± 0.002°
• β: 103.348 ± 0.003°
• γ: 103.337 ± 0.003°
• Cell volume: 545.36 ± 0.05 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections included in the refinement: 0.0397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No