Information card for entry 7251194

Structure parameters

• Formula: C13 H14 N2 O3
• Calculated formula: C13 H14 N2 O3
• Title of publication: Site-selective electrochemical C(sp3)–H late-stage functionalization of pyrazolones
• Authors of publication: Zhang, Jing-Yi; Li, Ming-Han; Cui, Yu-Shun; Yang, Ying; Lai, Miao; Gao, Zi-Xun; Zheng, Lin-Yu; Lu, Si-Ao; Liu, Bin-Tao; Lu, Fang-Ling; Feng, Yu-Lin
• Journal of publication: Green Chemistry
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 46
• Pages of publication: 14783 - 14791
• a: 8.1357 ± 0.0001 Å
• b: 10.6328 ± 0.0001 Å
• c: 14.3118 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1238.05 ± 0.03 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 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: 0.0248
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No