Information card for entry 2227246

Structure parameters

• Common name: oleanolic acid ethanolate
• Chemical name: 3β-hydroxyolean-12-en-28-oic acid ethanol monosolvate
• Formula: C32 H54 O4
• Calculated formula: C32 H54 O4
• SMILES: O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C.CCO
• Title of publication: Oleanolic acid ethanol monosolvate
• Authors of publication: Froelich, Anna; Gzella, Andrzej K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2790
• a: 16.3616 ± 0.0014 Å
• b: 7.2587 ± 0.0005 Å
• c: 25.786 ± 0.002 Å
• α: 90°
• β: 107.5 ± 0.009°
• γ: 90°
• Cell volume: 2920.7 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes