Information card for entry 2242548

Structure parameters

• Common name: (2R,3R)-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylic acid
• Chemical name: (2<i>R</i>,3<i>R</i>)-1,4-Dioxaspiro[4.4]nonane-2,3-dicarboxylic acid
• Formula: C9 H12 O6
• Calculated formula: C9 H12 O6
• SMILES: OC(=O)[C@@H]1OC2(O[C@H]1C(=O)O)CCCC2
• Title of publication: (2<i>R</i>,3<i>R</i>)-1,4-Dioxaspiro[4.4]nonane-2,3-dicarboxylic and (2<i>R</i>,3<i>R</i>)-1,4-dioxaspiro[4.5]decane-2,3-dicarboxylic acids
• Authors of publication: Minyaev, Mikhail E.; Roitershtein, Dmitrii M.; Vinogradov, Alexey A.; Ananyev, Ivan V.; Nifant'ev, Ilya E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 8
• Pages of publication: 1058 - 1062
• a: 6.293 ± 0.0008 Å
• b: 5.3712 ± 0.0007 Å
• c: 14.0916 ± 0.0017 Å
• α: 90°
• β: 92.885 ± 0.002°
• γ: 90°
• Cell volume: 475.71 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0689
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes