Information card for entry 2216443

Structure parameters

• Chemical name: (1<i>R</i>,4<i>S</i>,8<i>R</i>,9<i>S</i>,12<i>S</i>,13<i>S</i>,14<i>R</i>, 16<i>S</i>,19<i>R</i>)-19-acetoxy-14-hydroxy-7,7-dimethyl-17-methylene- 2,18-dioxo-3,10-dioxapentacyclo[14.2.1.0^1,13^.0^4,12^.0^8,12^]nonadec-9-yl acetate
• Formula: C24 H30 O9
• Calculated formula: C24 H30 O9
• SMILES: CC(=O)O[C@@H]1OC[C@]23[C@H]1C(C)(C)CC[C@@H]2OC(=O)[C@]12[C@H]3[C@H](O)C[C@H]([C@H]1OC(=O)C)C(=C)C2=O
• Title of publication: (1<i>R</i>,4<i>S</i>,8<i>R</i>,9<i>S</i>,12<i>S</i>,13<i>S</i>,14<i>R</i>,16<i>S</i>,19<i>R</i>)-19-Acetoxy-14-hydroxy-7,7-dimethyl-17-methylene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.0^1,13^.0^4,12^.0^8,12^]nonadec-9-yl acetate
• Authors of publication: Shi, Hao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4800 - o4800
• a: 7.5188 ± 0.0006 Å
• b: 9.7993 ± 0.0013 Å
• c: 30.876 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2274.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0733
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes