Information card for entry 2008648

Structure parameters

• Chemical name: 1-D-3,4-anhydro-1,2:5,6-di-O-isopropylidene-allo-inositol
• Formula: C12 H18 O5
• Calculated formula: C12 H18 O5
• SMILES: O1[C@@H]2[C@H](OC1(C)C)[C@@H]1O[C@@H]1[C@H]1OC(O[C@@H]21)(C)C
• Title of publication: 1-<small>D</small>-3,4-Anhydro-1,2:5,6-di-<i>O</i>-isopropylidene-<i>allo</i>-inositol
• Authors of publication: Falshaw, Andrew; Gainsford, Graeme J.; Lensink, Cornelis
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 958 - 960
• a: 6.264 ± 0.002 Å
• b: 9.035 ± 0.004 Å
• c: 22.362 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1265.6 ± 0.9 ų
• Cell temperature: 152 ± 2 K
• Ambient diffraction temperature: 152 ± 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: 0.095
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.081
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No