Information card for entry 4025969

Structure parameters

• Chemical name: Diethyl 2-(1-benzoyl-2-chloro-2-phenylethyl)malonate
• Formula: C22 H23 Cl O5
• Calculated formula: C22 H23 Cl O5
• SMILES: Cl[C@@H]([C@@H](C(C(=O)OCC)C(=O)OCC)C(=O)c1ccccc1)c1ccccc1.Cl[C@H]([C@H](C(C(=O)OCC)C(=O)OCC)C(=O)c1ccccc1)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: 9.2997 ± 0.0011 Å
• b: 11.2333 ± 0.0014 Å
• c: 11.47 ± 0.0014 Å
• α: 109.92 ± 0.001°
• β: 101.435 ± 0.002°
• γ: 102.394 ± 0.002°
• Cell volume: 1051.1 ± 0.2 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: 0.0918
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 2.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No