Information card for entry 4035234

Structure parameters

• Formula: C25 H28 N2 O3
• Calculated formula: C25 H28 N2 O3
• SMILES: N(C(=O)c1ccccc1)[C@@H]([C@H]([C@@H](NC(=O)CC)c1oc(cc1)C)C)c1ccccc1
• Title of publication: Bi(OTf)₃-Catalyzed Diastereoselective One-Pot Synthesis of 1,3-Diamines with Three Continuous Stereogenic Centers.
• Authors of publication: Halli, Juliette; Kramer, Philipp; Grimmer, Jennifer; Bolte, Michael; Manolikakes, Georg
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 12007 - 12022
• a: 8.885 ± 0.0005 Å
• b: 15.6428 ± 0.0009 Å
• c: 15.7705 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2191.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.066
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No