Information card for entry 2206266

Structure parameters

• Chemical name: 6α-Hydroxy-12-oleanen-3-one
• Formula: C30 H48 O2
• Calculated formula: C30 H48 O2
• SMILES: O=C1CC[C@]2([C@H](C1(C)C)[C@@H](O)C[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C)C)C)C
• Title of publication: 6α-Hydroxy-12-oleanen-3-one: a triterpenoid from the stalks of <i>Celastrus hypoleucus</i>
• Authors of publication: Kui-Wu Wang; Cui-Rong Sun; Xiao-Ji Cao; Yuan-Jiang Pan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2022 - o2023
• a: 11.5254 ± 0.0014 Å
• b: 14.5357 ± 0.0018 Å
• c: 15.769 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2641.8 ± 0.6 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: 0.047
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes