Information card for entry 1547130

Structure parameters

• Formula: C24 H23 Br N2 O2 S
• Calculated formula: C24 H23 Br N2 O2 S
• SMILES: Brc1ccc(cc1)C1=NN(C(CC1)Cc1ccccc1)S(=O)(=O)c1ccc(cc1)C
• 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: 13.366 ± 0.003 Å
• b: 15.726 ± 0.003 Å
• c: 11.497 ± 0.002 Å
• α: 90°
• β: 110.678 ± 0.003°
• γ: 90°
• Cell volume: 2260.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No