Information card for entry 2210908

Structure parameters

• Chemical name: 1-D-1,2:5,6-Di-O-isopropylidene-3-O-methyl-<i>chiro</i>- inositol
• Formula: C13 H22 O6
• Calculated formula: C13 H22 O6
• SMILES: O1[C@@H]2[C@H](OC1(C)C)[C@@H](OC)[C@H](O)[C@H]1OC(O[C@@H]21)(C)C
• Title of publication: 1<small>D</small>-1,2:5,6-Di-<i>O</i>-isopropylidene-3-<i>O</i>-methyl-<i>chiro</i>-inositol
• Authors of publication: Gainsford, Graeme J.; Lensink, Cees; Falshaw, Andrew
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5104 - o5105
• a: 5.667 ± 0.0009 Å
• b: 9.8516 ± 0.0016 Å
• c: 25.447 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1420.7 ± 0.4 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes