Information card for entry 2202460

Structure parameters

• Chemical name: (4aR,6bR,12aR)-10-Hydroxy-2,2,4a,6b,9,9,12a-heptamethyl- 2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro- 1H-picene-6a-carboxylic acid methanol solvate
• Formula: C31 H52 O4
• Calculated formula: C31 H52 O4
• SMILES: O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C)C(=O)O)C)C.OC
• Title of publication: 3β-Hydroxyolean-12-en-27-oic acid methanol solvate: a cytotoxic and apoptosis-inducing triterpenoid from the rhizome of <i>Astilbe chinensis</i>
• Authors of publication: Hong-Xiang Sun; Yi-Ping Ye; Kui-Wu Wang; Yuan-Jiang Pan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o989 - o991
• a: 7.538 ± 0.002 Å
• b: 13.71 ± 0.003 Å
• c: 27.629 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2855.3 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0975
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes