Information card for entry 1513917

Structure parameters

• Formula: C20 H19 N3 O2
• Calculated formula: C20 H19 N3 O2
• SMILES: O=C(c1ccccn1)Nc1c(ccc2c1cccc2)N1CCOCC1
• 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: 9.1774 ± 0.001 Å
• b: 9.9179 ± 0.0011 Å
• c: 18.81 ± 0.002 Å
• α: 89.777 ± 0.002°
• β: 88.17 ± 0.002°
• γ: 88.491 ± 0.002°
• Cell volume: 1710.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No