Information card for entry 4021690

Structure parameters

• Formula: C12 H20 O6
• Calculated formula: C12 H20 O6
• SMILES: O1C(O[C@H](C(=O)C1)[C@@H](O)[C@@H]1OC(OC1)(C)C)(C)C
• Title of publication: Dihydroxyacetone Variants in the Organocatalytic Construction of Carbohydrates: Mimicking Tagatose and Fuculose Aldolases
• Authors of publication: Jeff T. Suri; Susumu Mitsumori; Klaus Albertshofer; Fujie Tanaka; Carlos F. Barbas III
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3822 - 3828
• a: 5.7123 ± 0.0011 Å
• b: 11.521 ± 0.002 Å
• c: 19.939 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1312.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No