Information card for entry 2206749

Structure parameters

• Chemical name: 2-C-Benzyloxymethyl-2,3:5,6-di-O-isopropylidene-D-allono-1,4-lactone
• Formula: C20 H26 O7
• Calculated formula: C20 H26 O7
• SMILES: CC1(O[C@@H]([C@@H]2[C@@H]3[C@](C(=O)O2)(OC(O3)(C)C)COCc2ccccc2)CO1)C
• Title of publication: 2-<i>C</i>-Benzyloxymethyl-2,3:5,6-di-<i>O</i>-isopropylidene-<small>D</small>-allono-1,4-lactone
• Authors of publication: David J. Watkin; Loren L. Parry; Raquel Soengas; Ken Izumori; George W. J. Fleet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2955 - o2957
• a: 10.3839 ± 0.0002 Å
• b: 10.4574 ± 0.0002 Å
• c: 19.031 ± 0.0005 Å
• α: 90°
• β: 103.806 ± 0.0009°
• γ: 90°
• Cell volume: 2006.84 ± 0.08 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 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: 0.0492
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9528
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes