Information card for entry 4519382

Structure parameters

• Formula: C20 H26 O2
• Calculated formula: C20 H26 O2
• SMILES: O[C@H]([C@@](CC(C)C)([C@@H](O)C)c1ccccc1)c1ccccc1.O[C@@H]([C@](CC(C)C)([C@H](O)C)c1ccccc1)c1ccccc1
• Title of publication: Dual Cobalt/Organophotoredox Catalysis for Diastereo- and Regioselective 1,2-Difunctionalization of 1,3-Diene Surrogates Creating Quaternary Carbon Centers
• Authors of publication: Xue, Sijing; Cristòfol, Àlex; Limburg, Bart; Zeng, Qian; Kleij, Arjan W.
• Journal of publication: ACS Catalysis
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 3651 - 3659
• a: 10.2627 ± 0.0002 Å
• b: 13.449 ± 0.0003 Å
• c: 14.5521 ± 0.0003 Å
• α: 115.316 ± 0.002°
• β: 101.172 ± 0.0017°
• γ: 101.362 ± 0.0019°
• Cell volume: 1690.21 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.267
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No