Information card for entry 4029592

Structure parameters

• Formula: C30 H50 O3
• Calculated formula: C30 H50 O3
• SMILES: O[C@@]([C@@H]1[C@]2(CC[C@H]3[C@@H](CC=C4C[C@@H](OC)CC[C@]34C)[C@@H]2CC1)C)(C)[C@H](O)C[C@@H](C(=C)C)CC
• 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: 29.1632 ± 0.0011 Å
• b: 6.6782 ± 0.0003 Å
• c: 14.5294 ± 0.0006 Å
• α: 90°
• β: 98.666 ± 0.001°
• γ: 90°
• Cell volume: 2797.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No