Information card for entry 2206744

Structure parameters

• Chemical name: 1,4-Anhydro-2-C-benzyloxymethyl-2,3:5,6-di-O-isopropylidene-D-tallitol
• Formula: C20 H28 O6
• Calculated formula: C20 H28 O6
• SMILES: CC1(C)O[C@@H]2[C@@](O1)(COCc1ccccc1)CO[C@H]2[C@H]1COC(O1)(C)C
• Title of publication: 1,4-Anhydro-2-<i>C</i>-benzyloxymethyl-2,3:5,6-di-<i>O</i>-isopropylidene-<small>D</small>-tallitol
• Authors of publication: Watkin, David J.; Parry, Loren L.; Soengas, Raquel; Fleet, George W. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2865 - o2867
• a: 5.9504 ± 0.0002 Å
• b: 14.5676 ± 0.0004 Å
• c: 22.0403 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1910.52 ± 0.11 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0473
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes