Information card for entry 4515758

Structure parameters

• Formula: C20 H18 N O2 P
• Calculated formula: C20 H18 N O2 P
• SMILES: P(=O)(C(=C\c1cccnc1)/CO)(c1ccccc1)c1ccccc1
• Title of publication: Z-Selective Addition of Diaryl Phosphine Oxides to Alkynes via Photoredox Catalysis
• Authors of publication: Wang, Huamin; Li, Yongli; Tang, Zilu; Wang, Shengchun; Zhang, Heng; Cong, Hengjiang; Lei, Aiwen
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 10599
• a: 9.1903 ± 0.0002 Å
• b: 10.9348 ± 0.0003 Å
• c: 17.0654 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1714.97 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0671
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No