Information card for entry 1569428

Structure parameters

• Formula: C35 H31 N3 O4 S
• Calculated formula: C35 H31 N3 O4 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)c1n(/C(=C/c2ccccc2)c2c(n(c3c2cccc3)C)C(=O)NOC)c2c(c1C)cccc2
• Title of publication: Rhodium-catalyzed atroposelective access to trisubstituted olefins <i>via</i> C-H bond olefination of diverse arenes.
• Authors of publication: Zhu, Xiaohan; Mi, Ruijie; Yin, Jie; Wang, Fen; Li, Xingwei
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 29
• Pages of publication: 7999 - 8005
• a: 21.8313 ± 0.0006 Å
• b: 21.8313 ± 0.0006 Å
• c: 11.5605 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4771.6 ± 0.2 ų
• Cell temperature: 255 K
• Ambient diffraction temperature: 255 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No