Information card for entry 7118170

Structure parameters

• Formula: C23 H22 Cl N O3
• Calculated formula: C23 H22 Cl N O3
• SMILES: Clc1ccc(N2[C@@](C(=O)OCc3ccccc3)(C(=O)C3=C2CCCC3)C)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: 9.258 ± 0.002 Å
• b: 9.554 ± 0.002 Å
• c: 22.789 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2015.7 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No