Information card for entry 7039628

Structure parameters

• Formula: C13 H23 B N2 O2
• Calculated formula: C13 H23 B N2 O2
• SMILES: O1C2N(C(N3[C@@H](C(C)C)COC=23)=[BH3])[C@@H](C(C)C)C1
• Title of publication: Chiral carbene-borane adducts: precursors for borenium catalysts for asymmetric FLP hydrogenations.
• Authors of publication: Lam, Jolie; Günther, Benjamin A R; Farrell, Jeffrey M.; Eisenberger, Patrick; Bestvater, Brian P.; Newman, Paul D.; Melen, Rebecca L.; Crudden, Cathleen M.; Stephan, Douglas W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 39
• Pages of publication: 15303
• a: 8.0304 ± 0.0005 Å
• b: 9.0974 ± 0.0005 Å
• c: 19.4205 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1418.78 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.76 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: 0.0498
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0359
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No