Information card for entry 7152827

Structure parameters

• Formula: C21 H17 F O4
• Calculated formula: C21 H17 F O4
• SMILES: Fc1c([C@@H]2[C@@]3(C(=O)Oc4c3cccc4)CC=C2C(=O)OCC)cccc1.Fc1c([C@H]2[C@]3(C(=O)Oc4c3cccc4)CC=C2C(=O)OCC)cccc1
• 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: 11.757 ± 0.004 Å
• b: 5.943 ± 0.002 Å
• c: 25.7 ± 0.008 Å
• α: 90°
• β: 102.394 ± 0.006°
• γ: 90°
• Cell volume: 1753.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No