Information card for entry 2210223

Structure parameters

• Chemical name: 3,4:5,6-Di-O-isopropylidene-3-C-hydroxymethyl-D-altrono-1,3'-lactone
• Formula: C13 H20 O7
• Calculated formula: C13 H20 O7
• SMILES: [C@]12([C@@H]([C@H]3COC(O3)(C)C)OC(O1)(C)C)[C@H](O)C(=O)OC2
• Title of publication: 3,4:5,6-Di-<i>O</i>-isopropylidene-3-<i>C</i>-hydroxymethyl-<small>D</small>-altrono-1,3'-lactone
• Authors of publication: Parker, Samuel G.; Watkin, David J.; Simone, Michela I.; Fleet, George W. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3961 - o3963
• a: 11.572 ± 0.0002 Å
• b: 9.2793 ± 0.0002 Å
• c: 13.1937 ± 0.0003 Å
• α: 90°
• β: 90.5971 ± 0.0008°
• γ: 90°
• Cell volume: 1416.66 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for all reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9732
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes