Information card for entry 4035235

Structure parameters

• Formula: C30 H30 N2 O4
• Calculated formula: C30 H30 N2 O4
• SMILES: N(C(=O)c1ccccc1)[C@@H]([C@H]([C@@H](NC(=O)OCc1ccccc1)c1oc(cc1)C)C)c1ccccc1.N(C(=O)c1ccccc1)[C@H]([C@@H]([C@H](NC(=O)OCc1ccccc1)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: 11.88 ± 0.003 Å
• b: 18.397 ± 0.004 Å
• c: 13.284 ± 0.003 Å
• α: 90°
• β: 111.478 ± 0.009°
• γ: 90°
• Cell volume: 2701.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0586
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No