Information card for entry 2207968

Structure parameters

• Common name: senecio lactone
• Chemical name: (3aRS,7aRS)-3a-Hydroxy-3,3a,7,7a-tetrahydrobenzofuran-2,6-dione
• Formula: C8 H8 O4
• Calculated formula: C8 H8 O4
• SMILES: O1C(=O)C[C@@]2(O)C=CC(=O)C[C@@H]12.O1C(=O)C[C@]2(O)C=CC(=O)C[C@H]12
• Title of publication: (3a<i>RS</i>,7a<i>RS</i>)-3a-Hydroxy-3,3a,7,7a-tetrahydrobenzofuran-2,6-dione
• Authors of publication: Tian, Xiaoyan; Wu, Yunshan; Gong, Ningbo; Lu, Yang; Fang, Weishuo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o458 - o459
• a: 6.787 ± 0.0014 Å
• b: 10.711 ± 0.002 Å
• c: 10.311 ± 0.002 Å
• α: 90°
• β: 102.06 ± 0.03°
• γ: 90°
• Cell volume: 733 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.267
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes