Information card for entry 1513916

Structure parameters

• Formula: C16 H17 N3 O2
• Calculated formula: C16 H17 N3 O2
• SMILES: C1COCCN1c1ccccc1NC(=O)c1ccccn1
• Title of publication: Copper-catalyzed carboxamide-directed ortho amination of anilines with alkylamines at room temperature.
• Authors of publication: Li, Qiong; Zhang, Shu-Yu; He, Gang; Ai, Zhaoyan; Nack, William A.; Chen, Gong
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1764 - 1767
• a: 7.407 ± 0.002 Å
• b: 11.2 ± 0.003 Å
• c: 17.505 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1452.2 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0542
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No