Information card for entry 1556004

Structure parameters

• Formula: C28 H26 N2 O3
• Calculated formula: C28 H26 N2 O3
• SMILES: N(C(=O)c1ccccc1)[C@H](C[C@@H](NC(=O)c1ccccc1)c1oc(cc1)C)c1ccccc1.N(C(=O)c1ccccc1)[C@@H](C[C@H](NC(=O)c1ccccc1)c1oc(cc1)C)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: 9.715 ± 0.0018 Å
• b: 11.622 ± 0.002 Å
• c: 13.28 ± 0.002 Å
• α: 64.317 ± 0.012°
• β: 86.248 ± 0.015°
• γ: 74.246 ± 0.013°
• Cell volume: 1298.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1683
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No