Information card for entry 4021843

Structure parameters

• Formula: C13 H12 O2
• Calculated formula: C13 H12 O2
• SMILES: C1(=O)[C@@H]2CCC=C[C@@H]2c2ccccc2O1.C1(=O)[C@H]2CCC=C[C@H]2c2ccccc2O1
• 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: 11.1852 ± 0.0004 Å
• b: 12.1545 ± 0.0005 Å
• c: 14.9021 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2025.95 ± 0.13 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for all reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections included in the refinement: 0.0366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No