Information card for entry 2212368

Structure parameters

• Chemical name: 3,3':5,6-di-O-isopropylidene-3-C-hydroxymethyl-D-allono-1,4-lactone
• Formula: C13 H20 O7
• Calculated formula: C13 H20 O7
• SMILES: C1(=O)[C@@H]([C@@]2([C@@H]([C@H]3COC(O3)(C)C)O1)OC(OC2)(C)C)O
• Title of publication: 3,3':5,6-Di-<i>O</i>-isopropylidene-3-<i>C</i>-hydroxymethyl-<small>D</small>-<i>allono</i>-1,4-lactone: an organic structure containing large unoccupied voids
• Authors of publication: Michela Simone; George W. J. Fleet; David J. Watkin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o799 - o801
• a: 14.1641 ± 0.0004 Å
• b: 14.1641 ± 0.0004 Å
• c: 9.2045 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1846.62 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0379
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes