Information card for entry 1508767

Structure parameters

• Formula: C18 H23 B Br N O5
• Calculated formula: C18 H23 B Br N O5
• SMILES: Brc1ccc(cc1)[C@H](CC(=O)N1C(=O)OCC1)B1OC(C(O1)(C)C)(C)C
• Title of publication: Asymmetric β-boration of α,β-unsaturated N-acyloxazolidinones by [2.2]paracyclophane-based bifunctional catalyst.
• Authors of publication: Zhao, Lei; Ma, Yudao; Duan, Wenzeng; He, Fuyan; Chen, Jianqiang; Song, Chun
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 22
• Pages of publication: 5780 - 5783
• a: 12.256 ± 0.005 Å
• b: 24.002 ± 0.01 Å
• c: 13.896 ± 0.006 Å
• α: 90°
• β: 92.602 ± 0.008°
• γ: 90°
• Cell volume: 4084 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No