Information card for entry 2235120

Structure parameters

• Chemical name: 12α-Hydroxy-3,27-dioxooleanano-28,13-lactone
• Formula: C30 H44 O5
• Calculated formula: C30 H44 O5
• SMILES: O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C[C@H](O)[C@@]23OC(=O)[C@@]4(CC[C@@]12C=O)[C@H]3CC(CC4)(C)C)C)C
• Title of publication: 12α-Hydroxy-3,27-dioxooleanano-28,13-lactone
• Authors of publication: Hu, Jun-yi; Wu, Gang-gang; Xu, Ying-qian; Xiao, Guo-yong; Lei, Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1586
• a: 12.4457 ± 0.0003 Å
• b: 15.5804 ± 0.0004 Å
• c: 27.171 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5268.7 ± 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: 0.0444
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes