Information card for entry 4132377

Structure parameters

• Formula: C26 H30 Fe O2
• Calculated formula: C26 H30 Fe O2
• SMILES: [Fe]12345678([c]9(C(=O)OC[C@@H]%10c%11c(cccc%11)CC[C@H]%10C(C)(C)C)[cH]1[cH]4[cH]2[cH]39)[cH]1[cH]5[cH]8[cH]6[cH]71.[Fe]12345678([c]9(C(=O)OC[C@H]%10c%11c(cccc%11)CC[C@@H]%10C(C)(C)C)[cH]1[cH]4[cH]2[cH]39)[cH]1[cH]5[cH]8[cH]6[cH]71
• Title of publication: Direct β-Alkylation of Ketones and Aldehydes via Pd-Catalyzed Redox Cascade.
• Authors of publication: Wang, Chengpeng; Dong, Guangbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 19
• Pages of publication: 6057 - 6061
• a: 13.6378 ± 0.0008 Å
• b: 13.6481 ± 0.0008 Å
• c: 19.0182 ± 0.0011 Å
• α: 93.601 ± 0.002°
• β: 102.19 ± 0.002°
• γ: 111.741 ± 0.002°
• Cell volume: 3174.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No