Information card for entry 1545214

Structure parameters

• Formula: C21 H29 N3
• Calculated formula: C21 H29 N3
• SMILES: N1C(=NC(C)(C)C)C(NC(C)(C)C)=C2C=1c1ccccc1CCC2
• Title of publication: Palladium-Catalyzed Redox-Neutral N-O/C(sp(3))-H Functionalization of Aryl Oximes with Isocyanides.
• Authors of publication: Hu, Weigao; Li, Jiawei; Xu, Yanli; Li, Jianxiao; Wu, Wanqing; Liu, Haiyang; Jiang, Huanfeng
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 678 - 681
• a: 9.831 ± 0.002 Å
• b: 11.92 ± 0.002 Å
• c: 16.719 ± 0.003 Å
• α: 90°
• β: 96.95 ± 0.03°
• γ: 90°
• Cell volume: 1944.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1173
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.2392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No