Information card for entry 1514644

Structure parameters

• Formula: C20 H24 O2
• Calculated formula: C20 H24 O2
• SMILES: O(C)c1ccc(cc1)[C@@](Cc1ccccc1)(C[C@@H](C)C=O)C.O(C)c1ccc(cc1)[C@](Cc1ccccc1)(C[C@H](C)C=O)C
• Title of publication: Access to congested quaternary centers by Pd-catalyzed intermolecular γ-arylation of unactivated α,β-unsaturated aldehydes
• Authors of publication: Franzoni, Ivan; Guénée, Laure; Mazet, Clément
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 2619
• a: 9.79459 ± 0.00015 Å
• b: 10.18235 ± 0.00018 Å
• c: 34.1007 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3400.93 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No