Information card for entry 2223231

Structure parameters

• Chemical name: Methyl 3-acetoxy-3-dehydroxyursolate
• Formula: C33 H52 O4
• Calculated formula: C33 H52 O4
• SMILES: O([C@@H]1C([C@@H]2CC[C@]3([C@@]4(CC[C@]5(CC[C@H]([C@@H]([C@H]5C4=CC[C@@H]3[C@]2(CC1)C)C)C)C(=O)OC)C)C)(C)C)C(=O)C
• Title of publication: Methyl 3-acetoxy-3-dehydroxyursolate
• Authors of publication: Abdullah, Nor Hayati; Awang, Khalijah; Thomas, Noel F.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2114
• a: 6.8245 ± 0.0001 Å
• b: 13.4874 ± 0.0002 Å
• c: 32.2233 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2965.99 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes