Information card for entry 1502440

Structure parameters

• Formula: C11 H9 Cl O4
• Calculated formula: C11 H9 Cl O4
• SMILES: Clc1ccc([C@H](O)[C@@H]2OC(=O)OC2=C)cc1.Clc1ccc([C@@H](O)[C@H]2OC(=O)OC2=C)cc1
• Title of publication: A useful synthetic equivalent of a hydroxyacetone enolate.
• Authors of publication: Bigovic, Miljan; Maslak, Veselin; Tokic-Vujosevic, Zorana; Divjakovic, Vladimir; Saicic, Radomir N.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 4720 - 4723
• a: 12.535 ± 0.002 Å
• b: 8.525 ± 0.001 Å
• c: 10.325 ± 0.001 Å
• α: 90°
• β: 97.507 ± 0.011°
• γ: 90°
• Cell volume: 1093.9 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No