Information card for entry 4515482

Structure parameters

• Formula: C41 H48 Br N3 O7
• Calculated formula: C41 H48 Br N3 O7
• SMILES: Brc1ccc2[C@@](N(NC(=O)OC34CC5CC(C3)CC(C4)C5)C(=O)OC34CC5CC(CC(C3)C5)C4)(C(=O)N(C(=O)OC(C)(C)C)c2c1)c1ccccc1
• Title of publication: Design of Efficient Chiral Bifunctional Phase-Transfer Catalysts Possessing an Amino Functionality for Asymmetric Aminations
• Authors of publication: Paria, Suva; Kang, Qi-Kai; Hatanaka, Miho; Maruoka, Keiji
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 78
• a: 11.6704 ± 0.0003 Å
• b: 12.4895 ± 0.0004 Å
• c: 24.8148 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3616.94 ± 0.18 ų
• Cell temperature: 83 K
• Ambient diffraction temperature: 83 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: 0.0463
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No