Information card for entry 7150054

Structure parameters

• Common name: cyasterone 1
• Formula: C32 H56 O11
• Calculated formula: C32 H56 O11
• SMILES: O[C@H]1C[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4(O)C3=CC(=O)[C@@H]2C[C@H]1O)[C@](O)(C)[C@H](O)C[C@@H]1[C@H](OC(=O)[C@H]1C)C)C)C.OC.OC.OC
• Title of publication: Structure elucidation of cyasterone stereoisomers isolated from Cyathula officinalis.
• Authors of publication: Okuzumi, Keiko; Hara, Noriyuki; Uekusa, Hidehiro; Fujimoto, Yoshinori
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 1227 - 1232
• a: 13.6542 ± 0.0011 Å
• b: 7.7755 ± 0.0004 Å
• c: 15.7636 ± 0.0012 Å
• α: 90°
• β: 100.215 ± 0.003°
• γ: 90°
• Cell volume: 1647.1 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0667
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No