Information card for entry 1553917

Structure parameters

• Formula: C16 H15 N3 O2
• Calculated formula: C16 H15 N3 O2
• SMILES: O(c1cccc(c2nn(nc2)c2ccc(OC)cc2)c1)C
• Title of publication: Copper-catalyzed coupling of oxime acetates and aryldiazonium salts: an azide-free strategy toward N-2-aryl-1,2,3-triazoles
• Authors of publication: Zhu, Chuanle; Zeng, Hao; Chen, Fulin; Liu, Chi; Zhu, Rui; Wu, Wanqing; Jiang, Huanfeng
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 571
• a: 6.0881 ± 0.0002 Å
• b: 7.8709 ± 0.0004 Å
• c: 14.5993 ± 0.0007 Å
• α: 86.207 ± 0.004°
• β: 88.891 ± 0.003°
• γ: 76.774 ± 0.004°
• Cell volume: 679.53 ± 0.05 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0414
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No