Information card for entry 4119054

Structure parameters

• Formula: C18 H24 O5
• Calculated formula: C18 H24 O5
• SMILES: O=C1O[C@H]([C@H](O)C#CC#C[C@@H](O)[C@@H]2O[C@@H]2CCCCCCC1)C
• Title of publication: Ivorenolide A, an Unprecedented Immunosuppressive Macrolide from Khaya ivorensis: Structural Elucidation and Bioinspired Total Synthesis
• Authors of publication: Bo Zhang; Yao Wang; Sheng-Ping Yang; Yu Zhou; Wen-Bin Wu; Wei Tang; Jian-Ping Zuo; Ying Li; Jian-Min Yue
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 20605 - 20608
• a: 4.9507 ± 0.0004 Å
• b: 7.5613 ± 0.0007 Å
• c: 45.518 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1703.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No