Information card for entry 4027580

Structure parameters

• Formula: C19 H26 O4
• Calculated formula: C19 H26 O4
• SMILES: [C@H]12CCCC[C@@H]1[C@@]1(C(=C(C[C@]3([C@H]1C(=O)CCC3)C)O)C(=O)O2)C.[C@@H]12CCCC[C@H]1[C@]1(C(=C(C[C@@]3([C@@H]1C(=O)CCC3)C)O)C(=O)O2)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: 7.1136 ± 0.0009 Å
• b: 10.69 ± 0.0013 Å
• c: 12.643 ± 0.0016 Å
• α: 88.659 ± 0.009°
• β: 86.896 ± 0.009°
• γ: 70.776 ± 0.009°
• Cell volume: 906.5 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No