Information card for entry 4026624

Structure parameters

• Formula: C20 H30 O3
• Calculated formula: C20 H30 O3
• SMILES: O1[C@H]([C@@H](C(=O)c2cc(ccc12)CC)[C@@H](O)C(C)(C)C)C(C)(C)C.O1[C@@H]([C@H](C(=O)c2cc(ccc12)CC)[C@H](O)C(C)(C)C)C(C)(C)C
• Title of publication: Diastereoselective Tin-Free Tandem Radical Additions to 3-Formylchromones
• Authors of publication: Jake R. Zimmerman; Madhuri Manpadi; Russell Spatney; Aaron Baker
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8076 - 8081
• a: 10.047 ± 0.002 Å
• b: 17.143 ± 0.004 Å
• c: 11.731 ± 0.003 Å
• α: 90°
• β: 112.708 ± 0.003°
• γ: 90°
• Cell volume: 1863.9 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0577
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No