Information card for entry 4027579

Structure parameters

• Formula: C20 H28 O5
• Calculated formula: C20 H28 O5
• SMILES: O1C(=O)C2=C(O)C[C@@]3([C@H]4CCC[C@H](OC)[C@@H]4CC(=O)[C@H]3[C@@]2(CC1)C)C.O1C(=O)C2=C(O)C[C@]3([C@@H]4CCC[C@@H](OC)[C@H]4CC(=O)[C@@H]3[C@]2(CC1)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: 12.689 ± 0.007 Å
• b: 12.547 ± 0.007 Å
• c: 11.914 ± 0.007 Å
• α: 90°
• β: 114.756 ± 0.019°
• γ: 90°
• Cell volume: 1722.5 ± 1.7 ų
• Cell temperature: 383 ± 2 K
• Ambient diffraction temperature: 383 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2899
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No