Information card for entry 1557059

Structure parameters

• Formula: C27 H42 B Cl2 F4 N2 P2 Rh
• Calculated formula: C27 H42 B Cl2 F4 N2 P2 Rh
• SMILES: [Rh]1234([P@@](c5nc6c(nc5[P@@]1(C(C)(C)C)C)cccc6)(C)C(C)(C)C)[CH]1CC[CH]2=[CH]3CC[CH]4=1.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: Efficient synthesis of chiral γ-aminobutyric esters via direct rhodium-catalysed enantioselective hydroaminomethylation of acrylates
• Authors of publication: Cunillera, Anton; de los Bernardos, Miriam Díaz; Urrutigoïty, Martine; Claver, Carmen; Ruiz, Aurora; Godard, Cyril
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 630 - 634
• a: 9.7105 ± 0.0003 Å
• b: 14.3281 ± 0.0004 Å
• c: 11.2851 ± 0.0003 Å
• α: 90°
• β: 96.031 ± 0.003°
• γ: 90°
• Cell volume: 1561.44 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.443
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No