Information card for entry 2214784

Structure parameters

• Chemical name: 2,3-<i>C</i>-Dimethyl-3,4-<i>O</i>-isopropylidene-D-allono-1,5-lactone
• Formula: C11 H18 O6
• Calculated formula: C11 H18 O6
• SMILES: [C@@]12([C@](C(=O)O[C@@H]([C@H]1OC(O2)(C)C)CO)(O)C)C
• Title of publication: 2,3-<i>C</i>-Dimethyl-3,4-<i>O</i>-isopropylidene-<small>D</small>-allono-1,5-lactone
• Authors of publication: Curran, Louise A.; Jenkinson, Sarah F.; Jones, Nigel A.; Watkin, David J.; Fleet, George W. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3387 - o3387
• a: 6.9089 ± 0.0002 Å
• b: 12.2072 ± 0.0005 Å
• c: 14.2507 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1201.88 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0432
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for all reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9228
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes