Information card for entry 7151952

Structure parameters

• Formula: C19 H14 Cl2 O3
• Calculated formula: C19 H14 Cl2 O3
• SMILES: Clc1c(Cl)ccc(c1)[C@@H]([C@H]1OC(=O)C=C1)CC(=O)c1ccccc1
• Title of publication: Highly enantioselective synthesis of γ-substituted butenolides via the vinylogous Mukaiyama-Michael reaction catalyzed by a chiral scandium(iii)-N,N'-dioxide complex.
• Authors of publication: Zhang, Qi; Xiao, Xiao; Lin, Lili; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 16
• Pages of publication: 5748 - 5754
• a: 8.1115 ± 0.0003 Å
• b: 5.6573 ± 0.0002 Å
• c: 18.0697 ± 0.0007 Å
• α: 90°
• β: 92.887 ± 0.003°
• γ: 90°
• Cell volume: 828.15 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No