Information card for entry 2204851

Structure parameters

• Chemical name: 3,4-O-Isoprpylidene-D-arabinono-1,5-lactone
• Formula: C9 H14 O5
• Calculated formula: C9 H14 O5
• SMILES: [C@]1([C@H]2[C@H](OC(O2)(C)C)COC1=O)(O)C
• Title of publication: 3,4-<i>O</i>-Isopropylidene-2-<i>C</i>-methyl-<small>D</small>-arabinono-1,5-lactone
• Authors of publication: Punzo, Francesco; Watkin, David J.; Jenkinson, Sarah F.; Fleet, George W. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o127 - o129
• a: 7.7315 ± 0.0003 Å
• b: 6.2859 ± 0.0003 Å
• c: 10.4209 ± 0.0006 Å
• α: 90°
• β: 102.102 ± 0.0017°
• γ: 90°
• Cell volume: 495.19 ± 0.04 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: 0.0326
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for all reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes