Information card for entry 7152826

Structure parameters

• Formula: C22 H25 Cl O6
• Calculated formula: C22 H25 Cl O6
• SMILES: Clc1c(cc2O[C@]3(C(=O)c2c1C)C(=CC[C@@H]3C(=O)OC(C)(C)C)C(=O)OCC)C.Clc1c(cc2O[C@@]3(C(=O)c2c1C)C(=CC[C@H]3C(=O)OC(C)(C)C)C(=O)OCC)C
• 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: 9.254 ± 0.004 Å
• b: 10.49 ± 0.005 Å
• c: 11.773 ± 0.005 Å
• α: 90.722 ± 0.006°
• β: 91.612 ± 0.006°
• γ: 112.65 ± 0.009°
• Cell volume: 1054 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No