Information card for entry 2212167

Structure parameters

• Common name: 2,3-<i>O</i>-Isopropylidene-L-apiono-1,4-lactone
• Chemical name: (3<i>S</i>,4<i>S</i>)-3,4-dihydroxy-4-(hydroxymethyl)-3,4-di- <i>O</i>-isopropylidene-dihydrofuran-2(3<i>H</i>)-one
• Formula: C8 H12 O5
• Calculated formula: C8 H12 O5
• SMILES: [C@]12([C@@H](C(=O)OC1)OC(O2)(C)C)CO
• Title of publication: 2,3-<i>O</i>-Isopropylidene-<small>L</small>-apiono-1,4-lactone [(3<i>S</i>,4<i>S</i>)-3,4-dihydroxy-4-(hydroxymethyl)-3,4-di-<i>O</i>-isopropylidene-4,5-dihydrofuran-2(3<i>H</i>)-one]
• Authors of publication: Best, Daniel; Jenkinson, Sarah F.; David J. Watkin; Kathrine V. Booth; Fleet, George W. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o1056 - o1057
• a: 7.2075 ± 0.0002 Å
• b: 9.5645 ± 0.0003 Å
• c: 12.9851 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 895.14 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0321
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for all reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9547
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes