Information card for entry 1503557

Structure parameters

• Formula: C13 H28 B N O4 S
• Calculated formula: C13 H28 B N O4 S
• SMILES: [BH2]([N](C)(C)C)OS(=O)(=O)C[C@@]12CC[C@@H](C[C@@H]1O)C2(C)C
• Title of publication: Mechanistic variations in ionic hydrogenation of unsaturated phosphine and amine boranes.
• Authors of publication: De Vries, Timothy S.; Majumder, Supriyo; Sandelin, Angela M.; Wang, Guoqiang; Vedejs, Edwin
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 688 - 691
• a: 6.8265 ± 0.0005 Å
• b: 9.4699 ± 0.0008 Å
• c: 24.772 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1601.4 ± 0.2 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 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: 0.0332
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No