Information card for entry 4027578

Structure parameters

• Formula: C20 H27 O5
• Calculated formula: C20 H27 O5
• SMILES: O1CC[C@]2([C@H]3C(=O)C[C@H]4[C@@H](CCC[C@H]4OC)[C@]3(CC(=C2C1=O)O)C)C
• Title of publication: Stereochemical Study of a Transannular Michael Reaction Cascade
• Authors of publication: Haoran Xue; Peddabuddi Gopal; Jiong Yang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8933 - 8945
• a: 8.032 ± 0.004 Å
• b: 13.461 ± 0.006 Å
• c: 16.37 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1769.9 ± 1.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1025
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No