Information card for entry 2207517

Structure parameters

• Chemical name: (3S,5R,6S,7S,10S,11R,15S,18R,19R)-5,10,19-triacetoxy-12,12- dimethyl-2-methylene-9,16-dioxapentacyclo [14.2.1.0^6,18^.0^7,11^.0^7,15^]nonadecane-1,17-dione
• Formula: C26 H32 O10
• Calculated formula: C26 H32 O10
• SMILES: O=C1O[C@@H]2[C@]3([C@@H]4[C@H](OC(=O)C)C[C@H]5C(=C)C(=O)[C@@]14[C@@H]5OC(=O)C)CO[C@@H](OC(=O)C)[C@@H]3C(CC2)(C)C
• Title of publication: (3<i>S</i>,5<i>R</i>,6<i>S</i>,7<i>S</i>,10<i>S</i>,11<i>R</i>,15<i>S</i>,18<i>R</i>,19<i>R</i>)-12,12-Dimethyl-2-methylene-1,17-dioxo-9,16-dioxapentacyclo[14.2.1.0^6,18^.0^7,11^.0^7,15^]nonadeca-5,10,19-triyl triacetate
• Authors of publication: Shi, Hao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o3966 - o3967
• a: 11.2682 ± 0.0007 Å
• b: 14.1695 ± 0.0009 Å
• c: 16.0841 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2568.1 ± 0.3 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: 0.0648
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes