Information card for entry 4037390

Structure parameters

• Formula: C21 H34 B2 Cl N O4
• Calculated formula: C21 H34 B2 Cl N O4
• SMILES: Clc1c(CCCN(B2OC(C(O2)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C)cccc1
• Title of publication: Ruthenium-Catalyzed Selective Hydroboration of Nitriles and Imines.
• Authors of publication: Kaithal, Akash; Chatterjee, Basujit; Gunanathan, Chidambaram
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 11153 - 11161
• a: 11.92 ± 0.002 Å
• b: 12.26 ± 0.003 Å
• c: 15.79 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2307.5 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No