Information card for entry 2204518

Structure parameters

• Formula: C13 H20 O7
• Calculated formula: C13 H20 O7
• SMILES: [C@@]12([C@H]([C@H]([C@@H]3OC(OC3)(C)C)OC1=O)OC(O2)(C)C)CO
• Title of publication: 2,3:5,6-Di-<i>O</i>-isopropylidene-2-<i>C</i>-hydroxymethyl-<small>D</small>-talono-1,4-lactone
• Authors of publication: Howard A. Shallard-Brown; Christopher C. Harding; David J. Watkin; Raquel Soengas; Ulla P. Skytte; George W. J. Fleet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2163 - o2164
• a: 7.8609 ± 0.0003 Å
• b: 10.747 ± 0.0004 Å
• c: 16.5516 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1398.3 ± 0.09 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 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: 0.0419
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes