Information card for entry 1544315

Structure parameters

• Formula: C20 H19 Fe N O
• Calculated formula: C20 H19 Fe N O
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)N1c2ccccc2C[C@@H]1C
• Title of publication: Palladium(0)-catalyzed asymmetric C(sp(3))-H arylation using a chiral binol-derived phosphate and an achiral ligand.
• Authors of publication: Yang, Lei; Melot, Romain; Neuburger, Markus; Baudoin, Olivier
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1344 - 1349
• a: 5.7992 ± 0.0005 Å
• b: 11.4342 ± 0.0009 Å
• c: 24.017 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1592.5 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• 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: 0.0496
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0725
• Diffraction radiation wavelength: 1.34143 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No