Information card for entry 4130363

Structure parameters

• Formula: C20 H21 N3 O3
• Calculated formula: C20 H21 N3 O3
• SMILES: O=C1N(C(=O)CC1)[C@@H]1CCC[C@H](C1)C(=O)Nc1cccc2cccnc12.O=C1N(C(=O)CC1)[C@H]1CCC[C@@H](C1)C(=O)Nc1cccc2cccnc12
• Title of publication: Directed, Regiocontrolled Hydroamination of Unactivated Alkenes via Protodepalladation.
• Authors of publication: Gurak, Jr, John A; Yang, Kin S.; Liu, Zhen; Engle, Keary M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 18
• Pages of publication: 5805 - 5808
• a: 8.6307 ± 0.0004 Å
• b: 5.2843 ± 0.0003 Å
• c: 37.3565 ± 0.0018 Å
• α: 90°
• β: 94.473 ± 0.002°
• γ: 90°
• Cell volume: 1698.54 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No