Information card for entry 4103821

Structure parameters

• Formula: C29 H29 B Mo N7 O6
• Calculated formula: C29 H29 B Mo N7 O6
• SMILES: [Mo]123([CH]4[C@H]5CC(=O)C[C@](C(=O)[CH]1=4)(CC)N5C(=O)OCc1ccccc1)(C#[O])(C#[O])[n]1cccn1[BH](n1ccc[n]21)n1ccc[n]31.[Mo]123([CH]4[C@@H]5CC(=O)C[C@@](C(=O)[CH]1=4)(CC)N5C(=O)OCc1ccccc1)(C#[O])(C#[O])[n]1cccn1[BH](n1ccc[n]21)n1ccc[n]31
• Title of publication: Organometallic Enantiomeric Scaffolding. Sequential Semipinacol/1,5-"Michael-like" Reactions as a Strategic Approach to Bridgehead-Quaternary Center Aza[3.3.1]Bicyclics: Application to the Total Synthesis of (-)-Adaline
• Authors of publication: Thomas C. Coombs; Yongqiang Zhang; Ethel C. Garnier-Amblard; Lanny S. Liebeskind
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 876 - 877
• a: 21.1763 ± 0.0014 Å
• b: 21.1763 ± 0.0014 Å
• c: 12.835 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5755.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No