Information card for entry 1551144

Structure parameters

• Formula: C23 H29 B N2 O
• Calculated formula: C23 H29 B N2 O
• SMILES: O(c1ccc(c(c1)C)[B@@H]1=C2N(C=CN2C[C@H]1C)c1c(C)cc(cc1C)C)C
• Title of publication: Highly diastereoselective preparation of chiral NHC-boranes stereogenic at boron atom.
• Authors of publication: Chuzel, Olivier; Aupic, Clara; Abdou-Mohamed, Amel; Figliola, Calrlotta; Nava, Paola; Tuccio, Beatrice; Chouraqui, Gaëlle; Parrain, Jean-Luc
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 7.7655 ± 0.0001 Å
• b: 12.1708 ± 0.0001 Å
• c: 22.3907 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2116.2 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0371
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No