Information card for entry 7113310

Structure parameters

• Formula: C19 H27 B N2 O6
• Calculated formula: C19 H27 B N2 O6
• SMILES: O1C(=C(c2c(B1O)cccc2)N(NC(=O)OC(C)C)C(=O)OC(C)C)CCC
• Title of publication: Asymmetric synthesis of heteroaryl atropisomers via a gold-catalyzed cycloisomerization-amination cascade reaction
• Authors of publication: Rui Guo; Kang-Nan Li; Bin Liu; Hua-Jie Zhu; Yu-Meng Fan; Liu-Zhu Gong
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5451
• a: 9.8024 ± 0.0004 Å
• b: 10.2502 ± 0.0003 Å
• c: 11.0769 ± 0.0003 Å
• α: 91.745 ± 0.002°
• β: 108.985 ± 0.003°
• γ: 92.31 ± 0.003°
• Cell volume: 1050.45 ± 0.06 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7112264
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No