Information card for entry 2009058

Structure parameters

• Chemical name: 2-methyl-(3R)-hydroxymethyl-cyclohexene-(4S)-carbolactone-(5S)-carboxylic acid
• Formula: C10 H12 O4
• Calculated formula: C10 H12 O4
• Title of publication: The Diels‒Alder adduct (3a<i>S</i>,7a<i>R</i>,4<i>S</i>)-1,3,3a,-4,5,7a-hexahydro-7-methyl-3-oxoisobenzofuran-4-carboxylic acid
• Authors of publication: Brewster, Matthew A.; Carducci, Michael D.; Rainier, Jon D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: IUC9900126
• a: 11.986 ± 0.0017 Å
• b: 7.035 ± 0.0011 Å
• c: 11.1186 ± 0.0017 Å
• α: 90°
• β: 97.727 ± 0.003°
• γ: 90°
• Cell volume: 929 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes