Information card for entry 7118169

Structure parameters

• Formula: C17 H19 Cl O5
• Calculated formula: C17 H19 Cl O5
• SMILES: Clc1ccc(C(=O)[C@@](O)(C(=O)OCC)[C@H]2C(=O)CCCC2)cc1
• Title of publication: Asymmetric synthesis of 1H-pyrrol-3(2H)-ones from 2,3-diketoesters by combination of aldol condensation with benzilic acid rearrangement
• Authors of publication: Qiang Sha; Hadi Arman; Michael P. Doyle
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 108
• a: 21.41 ± 0.006 Å
• b: 9.115 ± 0.003 Å
• c: 8.678 ± 0.003 Å
• α: 90°
• β: 90.827 ± 0.004°
• γ: 90°
• Cell volume: 1693.4 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No