Information card for entry 4126799

Structure parameters

• Formula: C21 H25 N3 O3
• Calculated formula: C21 H25 N3 O3
• SMILES: O=C1NN([C@H]2c3ccccc3[C@H](C=C2)CC(=O)C2CCCCC2)C(=O)N1C
• Title of publication: Palladium-Catalyzed Dearomative syn-1,4-Carboamination.
• Authors of publication: Okumura, Mikiko; Shved, Alexander S.; Sarlah, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 11.9039 ± 0.0003 Å
• b: 6.01 ± 0.0001 Å
• c: 14.3731 ± 0.0003 Å
• α: 90°
• β: 112.428 ± 0.0008°
• γ: 90°
• Cell volume: 950.5 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No