Information card for entry 7131951

Structure parameters

• Formula: C29 H26 N4 O2
• Calculated formula: C29 H26 N4 O2
• SMILES: O=C1N(c2c([C@@]31N(c1ccccc1)C(=O)[C@@]3(n1nc(cc1C)C)C)cccc2)Cc1ccccc1.O=C1N(c2c([C@]31N(c1ccccc1)C(=O)[C@]3(n1nc(cc1C)C)C)cccc2)Cc1ccccc1
• Title of publication: Silver-Catalyzed Pyrazole Migration and Cycloaddition Reaction of Diazo Pyrazoleamides with Ketimines
• Authors of publication: Shi, Maoqing; Niu, Gejun; Zhang, Tianyuan; Xu, Aimin; Zheng, Rimei; yusuf, abdulla; Shi, Taoda; Hu, Wenhao; Qian, Yu
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 12.0222 ± 0.0002 Å
• b: 8.7354 ± 0.0002 Å
• c: 22.4535 ± 0.0003 Å
• α: 90°
• β: 95.275 ± 0.001°
• γ: 90°
• Cell volume: 2348.05 ± 0.07 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No