Information card for entry 4132124

Structure parameters

• Chemical name: lwh-4-1178
• Formula: C19 H17 N3 O2
• Calculated formula: C19 H17 N3 O2
• SMILES: O=C1NN([C@@H]2[C@H](C=Cc3ccccc23)c2ccccc2)C(=O)N1C
• Title of publication: Nickel-Catalyzed Dearomative trans-1,2-Carboamination.
• Authors of publication: Hernandez, Lucas W.; Klöckner, Ulrich; Pospech, Jola; Hauss, Lilian; Sarlah, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 13
• Pages of publication: 4503 - 4507
• a: 5.9911 ± 0.0004 Å
• b: 14.3103 ± 0.0011 Å
• c: 18.8938 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1619.8 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No