Information card for entry 4035232

Structure parameters

• Formula: C27 H26 N2 O3 S
• Calculated formula: C27 H26 N2 O3 S
• SMILES: N(C(=O)c1ccccc1)[C@H]([C@@H]([C@H](NC(=O)c1sccc1)c1oc(cc1)C)C)c1ccccc1.N(C(=O)c1ccccc1)[C@@H]([C@H]([C@@H](NC(=O)c1sccc1)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: 5.12421 ± 0.00008 Å
• b: 18.41 ± 0.0003 Å
• c: 24.5471 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2315.69 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0886
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.219
• Weighted residual factors for all reflections included in the refinement: 0.2271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No