Information card for entry 4132043

Structure parameters

• Formula: C18 H19 N3 O4
• Calculated formula: C18 H19 N3 O4
• SMILES: O=C(Nc1cccc2c1nccc2)[C@@H]([C@H](O)CN1C(=O)CCC1=O)C.O=C(Nc1cccc2c1nccc2)[C@H]([C@@H](O)CN1C(=O)CCC1=O)C
• Title of publication: Catalytic Carbo- and Aminoboration of Alkenyl Carbonyl Compounds via Five- and Six-Membered Palladacycles.
• Authors of publication: Liu, Zhen; Ni, Hui-Qi; Zeng, Tian; Engle, Keary M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 9
• Pages of publication: 3223 - 3227
• a: 17.388 ± 0.003 Å
• b: 5.0944 ± 0.0009 Å
• c: 20.83 ± 0.004 Å
• α: 90°
• β: 106.664 ± 0.006°
• γ: 90°
• Cell volume: 1767.7 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0791
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No