Information card for entry 1567703

Structure parameters

• Formula: C28 H25 N O2 S
• Calculated formula: C28 H25 N O2 S
• Title of publication: Palladium-catalyzed intramolecular enantioselective C(sp3)–H insertion of donor/donor carbenes
• Authors of publication: Li, Wendeng; Zhang, He; Chen, Kai; Jiang, Huanfeng; Sun, Jianwei; Zhu, Shifa
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 42
• Pages of publication: 12396 - 12402
• a: 10.2503 ± 0.0002 Å
• b: 10.2503 ± 0.0002 Å
• c: 18.6428 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1696.35 ± 0.06 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No