Information card for entry 4029591

Structure parameters

• Formula: C31 H56 O5
• Calculated formula: C31 H56 O5
• SMILES: O([C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@@](O)([C@H](O)C[C@H]([C@H](C)CO)CC)C)C)C)C.OC
• Title of publication: Stereochemical Assignment of C-24 and C-25 of Amarasterone A, a Putative Biosynthetic Intermediate of Cyasterone.
• Authors of publication: Hirayama, Yui; Okuzumi, Keiko; Masubuti, Hironori; Uekusa, Hidehiro; Girault, Jean-Pierre; Fujimoto, Yoshinori
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 5471 - 5477
• a: 12.754 ± 0.0004 Å
• b: 6.03911 ± 0.00017 Å
• c: 19.9264 ± 0.0007 Å
• α: 90°
• β: 95.38 ± 0.0015°
• γ: 90°
• Cell volume: 1528.03 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0844
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No