Information card for entry 1513920

Structure parameters

• Formula: C16 H16 Br N3 O2
• Calculated formula: C16 H16 Br N3 O2
• SMILES: Brc1ccc(c(c1)NC(=O)c1ccccn1)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: 22.866 ± 0.006 Å
• b: 7.402 ± 0.002 Å
• c: 19.103 ± 0.005 Å
• α: 90°
• β: 101.646 ± 0.004°
• γ: 90°
• Cell volume: 3166.7 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No