Information card for entry 7156001

Structure parameters

• Chemical name: 2-((3-(4-nitrophenyl)-1-tosyl-1H-pyrazol-4-yl)methyl)benzonitrile
• Formula: C24 H18 N4 O4 S
• Calculated formula: C24 H18 N4 O4 S
• SMILES: S(=O)(=O)(n1nc(c(c1)Cc1ccccc1C#N)c1ccc(N(=O)=O)cc1)c1ccc(cc1)C
• Title of publication: Pyrazole synthesis via a cascade Sonogashira coupling/cyclization of N-propargyl sulfonylhydrazones.
• Authors of publication: Yang, Ying; Hu, Zi-Lin; Li, Ren-Hao; Chen, Yi-Hui; Zhan, Zhuang-Ping
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 197 - 201
• a: 7.966 ± 0.002 Å
• b: 9.708 ± 0.003 Å
• c: 13.669 ± 0.004 Å
• α: 90°
• β: 98.158 ± 0.005°
• γ: 90°
• Cell volume: 1046.4 ± 0.5 ų
• Cell temperature: 203 K
• Ambient diffraction temperature: 203 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No