Information card for entry 4127395

Structure parameters

• Formula: C30 H33 Co I N2 O3 P
• Calculated formula: C30 H33 Co I N2 O3 P
• SMILES: I[Co]12[N]3=C(OC[C@@H]3C)c3c([P]1(c1ccccc1)c1ccccc1C1=[N]2[C@H](CO1)C)cccc3.O1CCCC1
• Title of publication: Cobalt-Catalyzed Regio- and Enantioselective Allylic Amination.
• Authors of publication: Ghorai, Samir; Chirke, Sahadev Shrihari; Xu, Wen-Bin; Chen, Jia-Feng; Li, Changkun
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 29
• Pages of publication: 11430 - 11434
• a: 9.4527 ± 0.0003 Å
• b: 25.1917 ± 0.0008 Å
• c: 27.5943 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6571 ± 0.4 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No