Information card for entry 2222628

Structure parameters

• Chemical name: 3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid
• Formula: C7 H10 O7
• Calculated formula: C7 H10 O7
• SMILES: O=C(O)CC(O)(CC(=O)O)C(=O)OC
• Title of publication: 3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid
• Authors of publication: Aliyu, Lawal; Mohamed, Nornisah; Quah, Ching Kheng; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1843
• a: 12.711 ± 0.0004 Å
• b: 5.8323 ± 0.0002 Å
• c: 23.8844 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1770.65 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes