Information card for entry 2242290

Structure parameters

• Common name: hibiscus acid dimethyl ester
• Chemical name: Dimethyl (2<i>S</i>,3<i>R</i>)-3-Hydroxy-5-oxo-2,3,4,5-tetrahydrofuran-2,3-dicarboxylate
• Formula: C8 H10 O7
• Calculated formula: C8 H10 O7
• SMILES: O1C(=O)C[C@@](O)([C@H]1C(=O)OC)C(=O)OC
• Title of publication: Crystal structures of hibiscus acid and hibiscus acid dimethyl ester isolated from <i>Hibiscus sabdariffa</i> (Malvaceae)
• Authors of publication: Zheoat, Ahmed M.; Gray, Alexander I.; Igoli, John O.; Kennedy, Alan R.; Ferro, Valerie A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 9
• Pages of publication: 1368 - 1371
• a: 9.3057 ± 0.0006 Å
• b: 7.6934 ± 0.0006 Å
• c: 13.4012 ± 0.0011 Å
• α: 90°
• β: 96.243 ± 0.007°
• γ: 90°
• Cell volume: 953.74 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0545
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes