Information card for entry 1566845

Structure parameters

• Formula: C117 H190 Br6 Mg6 N8 O6
• Calculated formula: C117 H190 Br6 Mg6 N8 O6
• 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: 19.2717 ± 0.0002 Å
• b: 16.1154 ± 0.0002 Å
• c: 19.692 ± 0.0003 Å
• α: 90°
• β: 93.454 ± 0.001°
• γ: 90°
• Cell volume: 6104.66 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No