Information card for entry 2203904

Structure parameters

• Chemical name: (3aS,4S,5R,7aS,1'R,2a'S,6'S,6a'S)-5-(2',5'-dioxo-2a'-methyl-6', 6a'-epoxylperhydroinden-1'-yl)-3a,4-epoxy-5-hydroxy-7a-methyl- perhydro-1H-inden-1-one
• Formula: C20 H24 O6
• Calculated formula: C20 H24 O6
• SMILES: [C@]123[C@@H](C(=O)CC[C@@]1(C(=O)[C@H](C2)[C@@]1(CC[C@]2([C@]4([C@@H]1O4)CCC2=O)C)O)C)O3
• Title of publication: (3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>S</i>,1'<i>R</i>,2a'<i>S</i>,6'<i>S</i>,6a'<i>S</i>)-5-(2',5'-Dioxo-2a'-methyl-6',6a'-epoxyperhydroinden-1'-yl)-3a,4-epoxy-5-hydroxy-7a-methylperhydro-1<i>H</i>-inden-1-one
• Authors of publication: Shi, Hai-Jian; Li, Yi-Zhi; Hu, Yue-Fei; Hu, Hong-Wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1275 - o1276
• a: 6.8847 ± 0.0012 Å
• b: 9.4841 ± 0.0017 Å
• c: 26.48 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1729 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes