Information card for entry 7129740

Structure parameters

• Formula: C17 H13 N3 O2
• Calculated formula: C17 H13 N3 O2
• Title of publication: Copper-catalyzed multiple oxidation and cycloaddition of aryl–alkyl ketones (alcohols) for the synthesis of 4-acyl- and 4-diketo-1,2,3-triazoles
• Authors of publication: Huang, Liangfeng; Zheng, Lei; Zhou, Zhongzhen; Chen, Yunfeng
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 10.683 ± 0.005 Å
• b: 32.548 ± 0.015 Å
• c: 8.787 ± 0.004 Å
• α: 90°
• β: 92.383 ± 0.007°
• γ: 90°
• Cell volume: 3053 ± 2 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.36
• Residual factor for significantly intense reflections: 0.0972
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.2722
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No