Information card for entry 2105566

Structure parameters

• Common name: trans-2-carboxy-3-methyl-5-oxopentanoic pseudoacid
• Chemical name: trans-3-carboxy-4-methyl-5-hydroxytetrahydropyran-2-one
• Formula: C7 H10 O5
• Calculated formula: C7 H10 O5
• Title of publication: Pseudoacids. I. 4- and 5-Oxoacids
• Authors of publication: Valente, E. J.; Fuller, J. F.; Ball, J. D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 162 - 173
• a: 25.412 ± 0.005 Å
• b: 6.291 ± 0.001 Å
• c: 10.757 ± 0.002 Å
• α: 90°
• β: 104.84 ± 0.03°
• γ: 90°
• Cell volume: 1662.3 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections: 0.1051
• Weighted residual factors for significantly intense reflections: 0.1005
• Goodness-of-fit parameter for all reflections: 0.887
• Goodness-of-fit parameter for significantly intense reflections: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No