Information card for entry 1547131

Structure parameters

• Formula: C23 H22 N2 O2 S
• Calculated formula: C23 H22 N2 O2 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N1C(CC(c2ccccc2)=N1)Cc1ccccc1
• Title of publication: Synthesis of Dihydropyrazoles via Ligand-Free Pd-Catalyzed Alkene Aminoarylation of Unsaturated Hydrazones with Diaryliodonium Salts.
• Authors of publication: Yang, Meng-Nan; Yan, Dong-Mei; Zhao, Quan-Qing; Chen, Jia-Rong; Xiao, Wen-Jing
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5208 - 5211
• a: 25.609 ± 0.007 Å
• b: 10.536 ± 0.003 Å
• c: 19.793 ± 0.005 Å
• α: 90°
• β: 130.31°
• γ: 90°
• Cell volume: 4072.4 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No