Information card for entry 2005181

Structure parameters

• Chemical name: 1,2:5,6-di-O-isopropylidene-3-C-ethoxycarbonylmethyl-α-D-allofuranose
• Formula: C16 H26 O7
• Calculated formula: C16 H26 O7
• SMILES: O1[C@H]2O[C@@H]([C@H]([C@H]2OC1(C)C)CC(=O)OCC)[C@@H]1OC(OC1)(C)C
• Title of publication: 3-Deoxy-3-<i>C</i>-ethoxycarbonylmethyl-1,2:5,6-di-<i>O</i>-isopropylidene-α-<small>D</small>-allofuranose at 173K
• Authors of publication: Linden, A.; Lee, C. K.; Siew, K. F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1797 - 1799
• a: 10.903 ± 0.001 Å
• b: 10.903 ± 0.001 Å
• c: 14.813 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1760.9 ± 0.3 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 3
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0353
• Goodness-of-fit parameter for significantly intense reflections: 1.733
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No