Information card for entry 1547672

Structure parameters

• Formula: C17 H13 Br O3
• Calculated formula: C17 H13 Br O3
• SMILES: Brc1ccc([C@]2(O)C(=O)C[C@H]3c4c(O[C@@H]23)cccc4)cc1
• Title of publication: Enantioselective synthesis of cyclopenta[b]benzofurans via an organocatalytic intramolecular double cyclization
• Authors of publication: Paz, Bruno Matos; Li, Yang; Thøgersen, Mathias Kirk; Jørgensen, Karl Anker
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 10.4889 ± 0.0017 Å
• b: 15.637 ± 0.002 Å
• c: 17.361 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2847.5 ± 0.8 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0221
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No