Information card for entry 4107875

Structure parameters

• Formula: C21 H18 B F3 Mo N6 O4
• Calculated formula: C21 H18 B F3 Mo N6 O4
• SMILES: [BH]12n3ccc[n]3[Mo]34([CH]5=[CH]3C4C(=C\C=C\C(=O)C(F)(F)F)OC5)(C#[O])(C#[O])([n]3cccn13)[n]1cccn21
• Title of publication: Organometallic Enantiomeric Scaffolding: General Access to 2-Substituted Oxa- and Azabicyclo[3.2.1]octenes via a Brønsted Acid Catalyzed [5 + 2] Cycloaddition Reaction
• Authors of publication: Ethel C. Garnier; Lanny S. Liebeskind
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 7449 - 7458
• a: 13.697 ± 0.002 Å
• b: 11.7074 ± 0.0016 Å
• c: 14.558 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2334.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No