Information card for entry 4029313

Structure parameters

• Common name: N-(3-Phenyl-3-oxoprop-1-ynyl)-N-phenyl-4-tolylsulfonamide
• Formula: C22 H17 N O3 S
• Calculated formula: C22 H17 N O3 S
• SMILES: S(=O)(=O)(N(C#CC(=O)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Copper(I)-Catalyzed Nucleophilic Addition of Ynamides to Acyl Chlorides and Activated N-Heterocycles.
• Authors of publication: Zhang, Peng; Cook, Andrea M.; Liu, Yang; Wolf, Christian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 9
• Pages of publication: 4167 - 4173
• a: 5.587 ± 0.002 Å
• b: 18.446 ± 0.007 Å
• c: 17.936 ± 0.007 Å
• α: 90°
• β: 97.283 ± 0.008°
• γ: 90°
• Cell volume: 1833.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0428
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No