Information card for entry 1568012

Structure parameters

• Formula: C25 H34 B N O4
• Calculated formula: C25 H34 B N O4
• SMILES: O1C(C(OB1[C@@H]([C@@H](N(Cc1ccccc1)Cc1ccccc1)C(=O)OC)C)(C)C)(C)C.O1C(C(OB1[C@H]([C@H](N(Cc1ccccc1)Cc1ccccc1)C(=O)OC)C)(C)C)(C)C
• Title of publication: anti-Selective synthesis of β-boryl-α-amino acid derivatives by Cu-catalysed borylamination of α,β-unsaturated esters
• Authors of publication: Hirano, Koji; Nishino, Soshi; Nishii, Yuji
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.4689 ± 0.0002 Å
• b: 20.7919 ± 0.0004 Å
• c: 12.8601 ± 0.0003 Å
• α: 90°
• β: 109.311 ± 0.002°
• γ: 90°
• Cell volume: 2389.4 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No