Information card for entry 4026299

Structure parameters

• Common name: (R,R)-PDIPA diboron
• Formula: C12 H25 B2 N O4
• Calculated formula: C12 H25 B2 N O4
• SMILES: C1(C(C)(C)OB([B]23O[C@@H](C[NH]3C[C@@H](C)O2)C)O1)(C)C
• Title of publication: Structure and Reactivity of a Preactivated sp2-sp3 Diboron Reagent: Catalytic Regioselective Boration of α,β-Unsaturated Conjugated Compounds
• Authors of publication: Ming Gao; Steven B. Thorpe; Christian Kleeberg; Carla Slebodnick; Todd B. Marder; Webster L. Santos
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3997 - 4007
• a: 9.5436 ± 0.0002 Å
• b: 11.7206 ± 0.0003 Å
• c: 13.6397 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1525.69 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No