Information card for entry 4515698

Structure parameters

• Formula: C13 H22 B N O2
• Calculated formula: C13 H22 B N O2
• SMILES: O1C(C(OB1N1C=C(CC(=C1)C)C)(C)C)(C)C
• Title of publication: Nickel-Catalyzed Regioselective 1,4-Hydroboration of N-Heteroarenes
• Authors of publication: Tamang, Sem Raj; Singh, Arpita; Unruh, Daniel K.; Findlater, Michael
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 6186
• a: 7.204 ± 0.004 Å
• b: 34.935 ± 0.019 Å
• c: 11.091 ± 0.006 Å
• α: 90°
• β: 92.218 ± 0.008°
• γ: 90°
• Cell volume: 2789 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1656
• Residual factor for significantly intense reflections: 0.0976
• Weighted residual factors for significantly intense reflections: 0.2671
• Weighted residual factors for all reflections included in the refinement: 0.3043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No