Information card for entry 4105395

Structure parameters

• Formula: C20 H21 Br O5
• Calculated formula: C20 H21 Br O5
• SMILES: Brc1cccc(c1)C(=O)OC1=C[C@H]2C=C[C@@H](C1=O)CC2(OCC)OCC
• Title of publication: Lewis Acid Catalyzed Inverse-Electron-Demand Diels-Alder Reaction of Tropones
• Authors of publication: Pingfan Li; Hisashi Yamamoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 16628 - 16629
• a: 6.598 ± 0.0013 Å
• b: 10.743 ± 0.002 Å
• c: 26.511 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1879.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No