Information card for entry 7124254

Structure parameters

• Formula: C25 H25 Br N4 O3
• Calculated formula: C25 H25 Br N4 O3
• Title of publication: Asymmetric Synthesis of Atropisomeric Pyrazole via an Enantioselective Reaction of Azonaphthalene with Pyrazolone
• Authors of publication: Li, Wenjun; Yuan, Huijun; Li, Yao; Zhao, Hanhui; Yang, Zhihong; Li, Xin
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 10.9181 ± 0.0004 Å
• b: 12.5117 ± 0.0005 Å
• c: 17.7197 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2420.58 ± 0.16 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• 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: 0.0501
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No