Information card for entry 1573930

Structure parameters

• Formula: C22 H19 Cl O
• Calculated formula: C22 H19 Cl O
• SMILES: Clc1c2O[C@H](C[C@@H](c3ccc(c4ccccc4)cc3)c2ccc1)C.Clc1c2O[C@@H](C[C@H](c3ccc(c4ccccc4)cc3)c2ccc1)C
• Title of publication: A photo- and cobalt-catalyzed highly selective and divergent hydrofunctionalization of 1,3-dienes with phenols.
• Authors of publication: Wang, Yue; Miao, Junhao; Dong, Honglin; Zhang, Dongliang; Chen, Bei; Guan, Meihui; Zhang, Ge; Zhang, Qian
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 5640 - 5650
• a: 11.8872 ± 0.0005 Å
• b: 10.1609 ± 0.0005 Å
• c: 28.5346 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3446.5 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• 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: 0.0642
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No