Information card for entry 1502441

Structure parameters

• Formula: C17 H22 O12
• Calculated formula: C17 H22 O12
• SMILES: O([C@@H]([C@H](OC(=O)C)[C@H](O)[C@@H]1OC(=O)OC1=C)[C@H](OC(=O)C)COC(=O)C)C(=O)C
• 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: 8.3121 ± 0.0006 Å
• b: 8.8281 ± 0.0005 Å
• c: 27.683 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2031.4 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• 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: 0.0637
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No