Information card for entry 4035236

Structure parameters

• Formula: C27 H32 N2 O4
• Calculated formula: C27 H32 N2 O4
• SMILES: O=C(N[C@@H]([C@H]([C@@H](NC(=O)OC(C)(C)C)c1oc(cc1)C)C)c1ccccc1)c1ccccc1.O=C(N[C@H]([C@@H]([C@H](NC(=O)OC(C)(C)C)c1oc(cc1)C)C)c1ccccc1)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: 5.3292 ± 0.0003 Å
• b: 20.4942 ± 0.0008 Å
• c: 21.4516 ± 0.0012 Å
• α: 90°
• β: 91.853 ± 0.005°
• γ: 90°
• Cell volume: 2341.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No