Information card for entry 1547570

Structure parameters

• Formula: C20 H30 O3
• Calculated formula: C20 H30 O3
• SMILES: O1C(=O)C[C@H]2[C@@H]1CC[C@@]1([C@H](CC(=O)[C@H]21)[C@@H](CCC=C(C)C)C)C
• Title of publication: Total Synthesis of (+)-Aplykurodinone-1.
• Authors of publication: Xu, Bo; Xun, Wen; Wang, Tingzhong; Qiu, Fayang G.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 4861 - 4863
• a: 10.1944 ± 0.0002 Å
• b: 6.53348 ± 0.00013 Å
• c: 13.5748 ± 0.0003 Å
• α: 90°
• β: 95.12 ± 0.002°
• γ: 90°
• Cell volume: 900.54 ± 0.03 ų
• Cell temperature: 125 ± 11 K
• Ambient diffraction temperature: 125 ± 11 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: 0.0467
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No