Information card for entry 4023757

Structure parameters

• Formula: C19 H17 Cl O4
• Calculated formula: C19 H17 Cl O4
• SMILES: Clc1ccccc1[C@]1(CC)[C@H](OC1=O)C(=O)c1ccc(OC)cc1
• Title of publication: Formal Cycloaddition of Disubstituted Ketenes with 2-Oxoaldehydes Catalyzed by Chiral N-Heterocyclic Carbenes
• Authors of publication: Lin He; Hui Lv; Yan-Rong Zhang; Song Ye
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8101 - 8103
• a: 8.9876 ± 0.0018 Å
• b: 11.718 ± 0.002 Å
• c: 15.898 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1674.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0751
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 0.771
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No