Information card for entry 4033043

Structure parameters

• Formula: C22 H16 N2 O3 S
• Calculated formula: C22 H16 N2 O3 S
• SMILES: c1(ccccc1)S(=O)(=O)c1ccc(c2c1cccc2)NC(=O)c1ccccn1
• Title of publication: Ru/Cu Photoredox or Cu/Ag Catalyzed C4-H Sulfonylation of 1-Naphthylamides at Room Temperature.
• Authors of publication: Bai, Peirong; Sun, Suyan; Li, Zexian; Qiao, Huijie; Su, Xiaoxue; Yang, Fan; Wu, Yusheng; Wu, Yangjie
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12119 - 12127
• a: 9.0352 ± 0.0003 Å
• b: 10.3936 ± 0.0003 Å
• c: 19.7212 ± 0.0006 Å
• α: 90°
• β: 100.661 ± 0.003°
• γ: 90°
• Cell volume: 1820.02 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0491
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No