Information card for entry 2011225

Structure parameters

• Chemical name: Methyl 3β-acetoxy-12,19-dioxoolean-9(11),13(18)-dien-28-oate
• Formula: C33 H46 O6
• Calculated formula: C33 H46 O6
• SMILES: O([C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1(C2=CC(=O)C2=C3[C@@](CC[C@@]12C)(CCC(C3=O)(C)C)C(=O)OC)C)C)C(=O)C
• Title of publication: Triterpenoide. XX. 3β-Acetoxy-12-oxo-18β-olean- und 3β-Acetoxy-12,19-dioxo-9(11),13(18)-oleandien-28-säure-methylester
• Authors of publication: Gzella, Andrzej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 983 - 985
• a: 7.9348 ± 0.0008 Å
• b: 15.8841 ± 0.001 Å
• c: 12.148 ± 0.0008 Å
• α: 90°
• β: 99.041 ± 0.007°
• γ: 90°
• Cell volume: 1512.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.034
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No