Information card for entry 4032154

Structure parameters

• Formula: C27 H30 N2 O6
• Calculated formula: C27 H30 N2 O6
• SMILES: O=C(N[C@@H]([C@H](NC(=O)OCc1ccccc1)c1c(OC)cc(OC)cc1OC)C)c1ccccc1.O=C(N[C@H]([C@@H](NC(=O)OCc1ccccc1)c1c(OC)cc(OC)cc1OC)C)c1ccccc1
• Title of publication: Enantioselective Three-Component Amination of Enecarbamates Enables the Synthesis of Structurally Complex Small Molecules.
• Authors of publication: Dumoulin, Audrey; Bernadat, Guillaume; Masson, Géraldine
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1775 - 1789
• a: 10.3517 ± 0.0005 Å
• b: 10.778 ± 0.0005 Å
• c: 21.814 ± 0.0011 Å
• α: 90°
• β: 94.68 ± 0.004°
• γ: 90°
• Cell volume: 2425.7 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0633
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No