Information card for entry 4129139

Structure parameters

• Formula: C23 H28 B F3 Mo N10 O
• Calculated formula: C23 H28 B F3 Mo N10 O
• SMILES: [Mo]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)([n]1ccc(N(C)C)cc1)[CH]1=[CH]3CN(C)C(=C1)C(F)(F)F
• Title of publication: Molybdenum-Promoted Synthesis of Isoquinuclidines with Bridgehead CF₃ Groups.
• Authors of publication: Wilde, Justin H.; Smith, Jacob A.; Dickie, Diane A.; Harman, W. Dean
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 47
• Pages of publication: 18890 - 18899
• a: 12.423 ± 0.001 Å
• b: 18.4355 ± 0.0015 Å
• c: 19.7901 ± 0.0016 Å
• α: 98.941 ± 0.001°
• β: 94.15 ± 0.001°
• γ: 97.286 ± 0.001°
• Cell volume: 4421.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No