Information card for entry 1548406

Structure parameters

• Formula: C25 H26 N2 O
• Calculated formula: C25 H26 N2 O
• SMILES: O(c1ccc(C(N(Cc2ccccc2)Cc2ccccc2)CCC#N)cc1)C
• Title of publication: Oxidative 1,2-carboamination of alkenes with alkyl nitriles and amines toward gamma-amino alkyl nitriles
• Authors of publication: Yan-Yun Liu; Xu-Heng Yang; Ren-Jie Song; Shenglian Luo; Jin-Heng Li
• Journal of publication: Nature Communications
• Year of publication: 2017
• Journal volume: 8
• Pages of publication: 14720
• a: 8.0485 ± 0.0008 Å
• b: 10.3008 ± 0.0011 Å
• c: 24.936 ± 0.002 Å
• α: 90°
• β: 90.873 ± 0.002°
• γ: 90°
• Cell volume: 2067.1 ± 0.3 ų
• Ambient diffraction temperature: 296 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: 0.0902
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No