Information card for entry 7152825

Structure parameters

• Formula: C21 H17 Br O4
• Calculated formula: C21 H17 Br O4
• SMILES: Brc1ccccc1[C@H]1CC=C([C@]21c1ccccc1OC2=O)C(=O)OCC
• Title of publication: Phosphine-containing Lewis base catalyzed cyclization of benzofuranone type electron-deficient alkenes with allenoates: a facile synthesis of spirocyclic benzofuranones.
• Authors of publication: Li, Xin; Wang, Feng; Dong, Nan; Cheng, Jin-Pei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 1451 - 1455
• a: 14.959 ± 0.002 Å
• b: 14.959 ± 0.002 Å
• c: 14.02 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2717 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No