Information card for entry 1569453

Structure parameters

• Formula: C28 H24 N2 O4 S
• Calculated formula: C28 H24 N2 O4 S
• SMILES: S1(=O)(=O)N(C(=Cc2cc(C)ccc12)CC(=O)OCc1ccccc1)c1c2ncccc2ccc1C
• Title of publication: Cobalt-catalyzed enantioselective C-H/N-H annulation of aryl sulfonamides with allenes or alkynes: facile access to C-N axially chiral sultams.
• Authors of publication: Si, Xiao-Ju; Zhao, Xiaofang; Wang, Jianli; Wang, Xinhai; Zhang, Yuanshuo; Yang, Dandan; Song, Mao-Ping; Niu, Jun-Long
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 26
• Pages of publication: 7291 - 7303
• a: 8.702 ± 0.0003 Å
• b: 10.7451 ± 0.0004 Å
• c: 25.902 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2421.94 ± 0.15 ų
• Cell temperature: 199.99 ± 0.1 K
• Ambient diffraction temperature: 199.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No