Information card for entry 4129138

Structure parameters

• Common name: 5-JHW-245
• Formula: C27 H34 B F3 Mo N10 O3
• Calculated formula: C27 H34 B F3 Mo N10 O3
• SMILES: [Mo]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)([n]1ccc(N(C)C)cc1)[CH]1=[CH]3C=C(N(C1CC(=O)OCC)C)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: 12.4233 ± 0.0009 Å
• b: 15.1163 ± 0.0011 Å
• c: 19.2382 ± 0.0014 Å
• α: 109.409 ± 0.001°
• β: 90.253 ± 0.001°
• γ: 109.324 ± 0.001°
• Cell volume: 3188.9 ± 0.4 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: 0.0852
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No