Information card for entry 1556003

Structure parameters

• Formula: C29 H28 N2 O3
• Calculated formula: C29 H28 N2 O3
• SMILES: O=C(N[C@H]([C@@H]([C@@H](NC(=O)c1ccccc1)c1oc(cc1)C)C)c1ccccc1)c1ccccc1.O=C(N[C@@H]([C@H]([C@H](NC(=O)c1ccccc1)c1oc(cc1)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: 8.088 ± 0.0009 Å
• b: 29.039 ± 0.002 Å
• c: 10.3957 ± 0.0012 Å
• α: 90°
• β: 98.253 ± 0.009°
• γ: 90°
• Cell volume: 2416.3 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1285
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No