Information card for entry 1556016

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
• 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: 22.49 ± 0.007 Å
• b: 5.1816 ± 0.001 Å
• c: 20.19 ± 0.007 Å
• α: 90°
• β: 90.78 ± 0.03°
• γ: 90°
• Cell volume: 2352.6 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.2285
• Residual factor for significantly intense reflections: 0.1175
• Weighted residual factors for significantly intense reflections: 0.2733
• Weighted residual factors for all reflections included in the refinement: 0.348
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No