Information card for entry 4027577

Structure parameters

• Formula: C20 H28 O5
• Calculated formula: C20 H28 O5
• SMILES: [C@H]1([C@H]2[C@H](CCC1)C(=CC(=O)CC(=O)OCCC(=CC(=O)C2)C)C)OC.[C@@H]1([C@@H]2[C@@H](CCC1)C(=CC(=O)CC(=O)OCCC(=CC(=O)C2)C)C)OC
• 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: 16.43 ± 0.002 Å
• b: 5.3391 ± 0.0008 Å
• c: 21.585 ± 0.003 Å
• α: 90°
• β: 107.66 ± 0.002°
• γ: 90°
• Cell volume: 1804.2 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No