Information card for entry 7157175

Structure parameters

• Formula: C21 H16 Br N2 O2
• Calculated formula: C21 H17 Br 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: 11.3784 ± 0.001 Å
• b: 8.5648 ± 0.0007 Å
• c: 37.271 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3632.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No