Information card for entry 2208711

Structure parameters

• Common name: methyl tashinonate
• Chemical name: (S)-Methyl 6,7,8,9,10,11-Hexahydro-1,6-dimethyl-10,11-dioxophenanthro[1,2-b]- furan-6-carboxylate
• Formula: C20 H18 O5
• Calculated formula: C20 H18 O5
• SMILES: o1cc(C)c2c1c1c(C(=O)C2=O)c2c(cc1)[C@@](CCC2)(C)C(=O)OC
• Title of publication: (<i>S</i>)-Methyl 6,7,8,9,10,11-hexahydro-1,6-dimethyl-10,11-dioxophenanthro[1,2-<i>b</i>]furan-6-carboxylate (methyl tashinonate)
• Authors of publication: Qin, Jiang-Ke; Zeng, Ming-Hua; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1371 - o1372
• a: 9.184 ± 0.001 Å
• b: 13.384 ± 0.002 Å
• c: 13.638 ± 0.002 Å
• α: 90°
• β: 105.72 ± 0.002°
• γ: 90°
• Cell volume: 1613.7 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes