Information card for entry 2218269

Structure parameters

• Chemical name: (2<i>S</i>)-2-(3-Oxo-1,4-dioxaspiro[4.5]decan-2-yl)ethanoic acid
• Formula: C10 H14 O5
• Calculated formula: C10 H14 O5
• SMILES: O1C(=O)[C@@H](OC21CCCCC2)CC(=O)O
• Title of publication: (2<i>S</i>)-2-(3-Oxo-1,4-dioxaspiro[4.5]decan-2-yl)ethanoic acid
• Authors of publication: Tsai, Yow-Fu; Su, Yu-Ting; Lin, Chia-Her
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o939
• a: 6.7098 ± 0.0006 Å
• b: 10.3463 ± 0.0008 Å
• c: 15.3175 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1063.37 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0521
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes