Information card for entry 1544316

Structure parameters

• Formula: C22 H21 Fe N O3
• Calculated formula: C22 H21 Fe N O3
• 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@@]1(C)C(=O)OC
• 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: 9.7138 ± 0.0005 Å
• b: 9.7138 ± 0.0005 Å
• c: 33.882 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2768.7 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0391
• Weighted residual factors for all reflections included in the refinement: 0.0402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.34143 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No