Information card for entry 7155470

Structure parameters

• Chemical name: N-benzyl-4-methyl-N-(1-phenyl-1H-pyrazol-4-yl)benzenesulfonamide
• Formula: C23 H21 N3 O2 S
• Calculated formula: C23 H21 N3 O2 S
• SMILES: n1(ncc(c1)N(Cc1ccccc1)S(=O)(=O)c1ccc(cc1)C)c1ccccc1
• Title of publication: Synthesis of aminopyrazoles from sydnones and ynamides.
• Authors of publication: Wezeman, T.; Comas-Barceló, J; Nieger, M.; Harrity, J. P. A.; Bräse, S
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1575 - 1579
• a: 16.8632 ± 0.0005 Å
• b: 5.6827 ± 0.0002 Å
• c: 20.8486 ± 0.0006 Å
• α: 90°
• β: 100.486 ± 0.001°
• γ: 90°
• Cell volume: 1964.52 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No