Information card for entry 7157176

Structure parameters

• Formula: C20 H18 N2 O2
• Calculated formula: C20 H18 N2 O2
• Title of publication: Substituent-oriented C-N bond formation via N-H insertion or Wolff rearrangement of 5-aryl-1H-pyrazoles and diazo compounds
• Authors of publication: Shang, Yongjia; Zuo, Youpeng; He, Xinwei; Ning, Yi; Tang, Qiang; Xie, Mengqing; Hu, Wangcheng
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2019
• a: 6.8253 ± 0.0004 Å
• b: 7.8483 ± 0.0004 Å
• c: 30.9897 ± 0.0018 Å
• α: 90°
• β: 97.986 ± 0.002°
• γ: 90°
• Cell volume: 1643.93 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0669
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.3322
• Weighted residual factors for all reflections included in the refinement: 0.3521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No