Information card for entry 1556001

Structure parameters

• Formula: C30 H30 N2 O3
• Calculated formula: C30 H30 N2 O3
• SMILES: C(=O)(N[C@H](C([C@H](NC(=O)c1ccccc1)c1ccc(C)o1)(C)C)c1ccccc1)c1ccccc1.C(=O)(N[C@@H](C([C@@H](NC(=O)c1ccccc1)c1ccc(C)o1)(C)C)c1ccccc1)c1ccccc1
• Title of publication: Modular Two-Step Approach for the Stereodivergent Synthesis of 1,3-Diamines with Three Continuous Stereocenters.
• Authors of publication: Halli, Juliette; Bolte, Michael; Bats, Jan; Manolikakes, Georg
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 674 - 677
• a: 26.495 ± 0.002 Å
• b: 26.495 ± 0.002 Å
• c: 25.84 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 15709 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.2316
• Residual factor for significantly intense reflections: 0.1185
• Weighted residual factors for significantly intense reflections: 0.2862
• Weighted residual factors for all reflections included in the refinement: 0.3575
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No