Information card for entry 4103701

Structure parameters

• Formula: C22 H32 B Mg N3 O3
• Calculated formula: C22 H32 B Mg N3 O3
• SMILES: [Mg]12(C)[N]3=C([B](C4=[N]1C(C)(C)CO4)(C1=[N]2C(C)(C)CO1)c1ccccc1)OCC3(C)C
• Title of publication: Concerted C-N and C-H Bond Formation in a Magnesium-Catalyzed Hydroamination
• Authors of publication: James F. Dunne; D. Bruce Fulton; Arkady Ellern; Aaron D. Sadow
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 17680 - 17683
• a: 10.8863 ± 0.0005 Å
• b: 13.4489 ± 0.0005 Å
• c: 16.2121 ± 0.0007 Å
• α: 90°
• β: 96.366 ± 0.001°
• γ: 90°
• Cell volume: 2358.96 ± 0.17 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No