Information card for entry 2011224

Structure parameters

• Chemical name: Methyl 3β-acetoxy-12-oxo-18β-olean-28-oate
• Formula: C33 H52 O5
• Calculated formula: C33 H52 O5
• SMILES: O([C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC(=O)[C@H]2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)OC)C)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: 7.0662 ± 0.0016 Å
• b: 22.083 ± 0.003 Å
• c: 40.141 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6263.7 ± 1.8 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: 0.088
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No