Information card for entry 2213453

Structure parameters

• Chemical name: 3,5-Di-<i>C</i>-methyl-5,6-<i>O</i>-isopropylidene-L-glucono-1,4-lactone
• Formula: C11 H18 O6
• Calculated formula: C11 H18 O6
• SMILES: [C@@]1([C@H]2[C@]([C@@H](C(=O)O2)O)(O)C)(OC(OC1)(C)C)C
• Title of publication: 3,5-Di-<i>C</i>-methyl-5,6-<i>O</i>-isopropylidene-<small>L</small>-glucono-1,4-lactone
• Authors of publication: Booth, Kathrine V.; Jenkinson, Sarah F.; Fleet, George W. J.; Watkin, David J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2424 - o2426
• a: 8.7635 ± 0.0003 Å
• b: 10.6004 ± 0.0003 Å
• c: 13.7678 ± 0.0004 Å
• α: 90°
• β: 99.4044 ± 0.0014°
• γ: 90°
• Cell volume: 1261.79 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0437
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for all reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9326
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes