Information card for entry 2200467

Structure parameters

• Chemical name: 1,2:4,5-di-O-isopropylidene-β-D-erythro-hexo-2,3-diulo-2,6 -pyranose
• Formula: C12 H18 O6
• Calculated formula: C12 H18 O6
• SMILES: O1C[C@@]2(OC1(C)C)OC[C@H]1OC(O[C@H]1C2=O)(C)C
• Title of publication: 1,2:4,5-Di-<i>O</i>-isopropylidene-β-<small>D</small>-<i>erythro</i>-hexo-2,3-diulo-2,6-pyranose
• Authors of publication: Marián Ďurík; Vratislav Langer; Dalma Gyepesová; Júlia Mičová; Bohumil Steiner; Miroslav Koóš
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: o672 - o674
• a: 10.9909 ± 0.0002 Å
• b: 10.5488 ± 0.0002 Å
• c: 11.3876 ± 0.0002 Å
• α: 90°
• β: 100.526 ± 0.001°
• γ: 90°
• Cell volume: 1298.07 ± 0.04 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes