Information card for entry 7131952

Structure parameters

• Formula: C29 H29 Cl N4 O2
• Calculated formula: C29 H29 Cl N4 O2
• SMILES: Clc1ccc(N[C@@]23c4c(N([C@@H]2O[C@@H](O)[C@@]3(n2nc(cc2C)C)C)Cc2ccccc2)cccc4)cc1.Clc1ccc(N[C@]23c4c(N([C@H]2O[C@H](O)[C@]3(n2nc(cc2C)C)C)Cc2ccccc2)cccc4)cc1
• 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: 9.9599 ± 0.0005 Å
• b: 11.033 ± 0.0003 Å
• c: 11.8 ± 0.0005 Å
• α: 86.694 ± 0.003°
• β: 71.741 ± 0.004°
• γ: 86.666 ± 0.003°
• Cell volume: 1228.24 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.2449
• Weighted residual factors for all reflections included in the refinement: 0.2461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No