Information card for entry 1573536

Structure parameters

• Chemical name: (±)-(1<i>SR</i>,5<i>SR</i>,6<i>SR</i>,7<i>SR</i>,10<i>SR</i>,11<i>SR</i>,13<i>RS</i>,14<i>SR</i>,15<i>SR</i>,16<i>RS</i>)-13-Acetoxy-16-benzyloxy-15-hydroxy-7-methoxymethoxy-3-oxo-11,15,18,18-tetramethyl-2,4-dioxatetracyclo[12.3.1.0^1,5^.0^6,11^]octadecan-10-yl benzoate
• Formula: C38 H48 O11
• Calculated formula: C38 H48 O11
• SMILES: [C@@]123[C@H]([C@@H]4[C@H](CC[C@@H]([C@]4(C[C@H]([C@@H]([C@]([C@@H](C1)OCc1ccccc1)(C)O)C2(C)C)OC(=O)C)C)OC(=O)c1ccccc1)OCOC)OC(=O)O3.[C@]123[C@@H]([C@H]4[C@@H](CC[C@H]([C@@]4(C[C@@H]([C@H]([C@@]([C@H](C1)OCc1ccccc1)(C)O)C2(C)C)OC(=O)C)C)OC(=O)c1ccccc1)OCOC)OC(=O)O3
• a: 9.8868 ± 0.0005 Å
• b: 11.7682 ± 0.0005 Å
• c: 14.6899 ± 0.0007 Å
• α: 86.598 ± 0.002°
• β: 85.322 ± 0.001°
• γ: 89.188 ± 0.001°
• Cell volume: 1700.4 ± 0.14 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No