Information card for entry 4025970

Structure parameters

• Chemical name: Diethyl r-4-benzoyl-c-2-(2,4-dichlorophenyl)-c-5-phenyltetrahydrofuran-3,3-dicarboxylate
• Formula: C29 H26 Cl2 O6
• Calculated formula: C29 H26 Cl2 O6
• SMILES: Clc1cc(Cl)ccc1[C@H]1O[C@@H](c2ccccc2)[C@H](C1(C(=O)OCC)C(=O)OCC)C(=O)c1ccccc1.Clc1cc(Cl)ccc1[C@@H]1O[C@H](c2ccccc2)[C@@H](C1(C(=O)OCC)C(=O)OCC)C(=O)c1ccccc1
• Title of publication: AlCl3-Promoted Highly Regio- and Diastereoselective [3 + 2] Cycloadditions of Activated Cyclopropanes and Aromatic Aldehydes: Construction of 2,5-Diaryl-3,3,4-trisubstituted Tetrahydrofurans
• Authors of publication: Gaosheng Yang; Yue Shen; Kui Li; Yongxian Sun; Yuanyuan Hua
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 229 - 233
• a: 8.565 ± 0.004 Å
• b: 10.946 ± 0.005 Å
• c: 14.765 ± 0.007 Å
• α: 77.125 ± 0.006°
• β: 89.991 ± 0.006°
• γ: 83.694 ± 0.005°
• Cell volume: 1340.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1493
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No