Information card for entry 1566846

Structure parameters

• Formula: C20 H23 Br2 N O2
• Calculated formula: C20 H23 Br2 N O2
• Title of publication: Asymmetric addition of Grignard reagents to ketones: culmination of the ligand-mediated methodology allows modular construction of chiral tertiary alcohols
• Authors of publication: Monasterolo, Claudio; O'Gara, Ryan; Kavanagh, Saranna; Byrne, Sadbh Elise; Bieszczad, Bartosz; Murray, Orla; Wiesinger, Michael; Lynch, Rebecca; Nikitin, Kirill; Gilheany, Declan Gerard
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 15.0842 ± 0.0002 Å
• b: 18.1183 ± 0.0002 Å
• c: 15.8577 ± 0.0002 Å
• α: 90°
• β: 109.235 ± 0.0009°
• γ: 90°
• Cell volume: 4091.96 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No