Information card for entry 2004031

Structure parameters

• Chemical name: (3S,4R,7S,8R,9R)-4-methyl-7-(2-propyl)-4,5,6,7,8,9-hexahydro-2-oxo- 3-benzofuranoic acid
• Formula: C13 H20 O4
• Calculated formula: C13 H20 O4
• SMILES: C[C@@H]1CC[C@H]([C@H]2[C@H]1[C@@H](C(=O)O)C(=O)O2)C(C)C
• Title of publication: Configuration and Conformation of (3<i>S</i>,3a<i>R</i>,4<i>R</i>,7<i>S</i>,7a<i>S</i>)-4-Methyl-7-(2-propyl)-2-oxo-2,3,3a,4,5,6,7,7a-octahydro-3-benzofurancarboxylic Acid
• Authors of publication: Adovasio, V.; Nardelli, M.; Chelucci, G.; Saba, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 2166 - 2169
• a: 17.067 ± 0.007 Å
• b: 8.425 ± 0.003 Å
• c: 9.597 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1379.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.1298
• Weighted residual factors for significantly intense reflections: 0.0891
• Goodness-of-fit parameter for all reflections: 0.817
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No