Information card for entry 2230195

Structure parameters

• Chemical name: 3β-Acetoxy-12-oxoolean-28-oic acid benzyl ester
• Formula: C39 H56 O5
• Calculated formula: C39 H56 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)OCc1ccccc1)C)C)C)C(=O)C
• Title of publication: 3β-Acetoxy-12-oxoolean-28-oic acid benzyl ester
• Authors of publication: Hu, Jun-yi; Xu, Ying-qian; Xu, Guo-bo; Wang, Kang; Lei, Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1027
• a: 6.9775 ± 0.0003 Å
• b: 12.4235 ± 0.0005 Å
• c: 39.148 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3393.5 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes