Information card for entry 2215002

Structure parameters

• Chemical name: 3,4-<i>O</i>-Carbonyl-1,2:5,6-di-<i>O</i>-isopropylidene-D-mannitol
• Formula: C13 H20 O7
• Calculated formula: C13 H20 O7
• SMILES: O1C[C@@H](OC1(C)C)[C@H]1OC(=O)O[C@@H]1[C@@H]1OC(OC1)(C)C
• Title of publication: 3,4-<i>O</i>-Carbonyl-1,2:5,6-di-<i>O</i>-isopropylidene-<small>D</small>-mannitol
• Authors of publication: Betz, Richard; Klüfers, Peter; Reichvilser, Moritz M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3890 - o3890
• a: 6.0863 ± 0.0003 Å
• b: 11.6958 ± 0.0004 Å
• c: 19.6816 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1401.02 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.094
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes