Information card for entry 1556006

Structure parameters

• Formula: C34 H36 Cl2 N2 O5
• Calculated formula: C34 H36 Cl2 N2 O5
• SMILES: O=C(N[C@H]([C@H]([C@@H](NC(=O)c1ccccc1)c1c(cc(cc1OC)OC)OC)C)c1ccccc1)c1ccccc1.C(Cl)Cl.O=C(N[C@@H]([C@@H]([C@H](NC(=O)c1ccccc1)c1c(cc(cc1OC)OC)OC)C)c1ccccc1)c1ccccc1.C(Cl)Cl
• 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: 10.3241 ± 0.001 Å
• b: 23.365 ± 0.002 Å
• c: 13.7004 ± 0.0014 Å
• α: 90°
• β: 99.642 ± 0.008°
• γ: 90°
• Cell volume: 3258.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.2291
• Residual factor for significantly intense reflections: 0.1213
• Weighted residual factors for significantly intense reflections: 0.2611
• Weighted residual factors for all reflections included in the refinement: 0.3204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No