Information card for entry 2205145

Structure parameters

• Chemical name: 2,2':5,6-Di-O-isopropylidene-2-C-hydroxmethyl-D-talono-1,4-lactone
• Formula: C13 H20 O7
• Calculated formula: C13 H20 O7
• SMILES: [C@@]12([C@H]([C@H]([C@@H]3OC(OC3)(C)C)OC1=O)O)OC(OC2)(C)C
• Title of publication: 2,2':5,6-Di-<i>O</i>-isopropylidene-2-<i>C</i>-hydroxymethyl-<small>D</small>-talono-1,4-lactone
• Authors of publication: Christopher C. Harding; David J. Watkin; Andrew R. Cowley; Raquel Soengas; Ulla P. Skytte; George W. J. Fleet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o250 - o252
• a: 5.8303 ± 0.0001 Å
• b: 9.8983 ± 0.0002 Å
• c: 24.1599 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1394.27 ± 0.04 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0407
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for all reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9556
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes