Information card for entry 4128726

Structure parameters

• Formula: C23 H20 N O3 P
• Calculated formula: C23 H20 N O3 P
• SMILES: c1(ccccc1)P(=O)(c1ccccc1)c1c(=O)n(c2c(c1)cc(cc2)OC)C
• Title of publication: Site-Selective Functionalization of Pyridinium Derivatives via Visible-Light-Driven Photocatalysis with Quinolinone.
• Authors of publication: Kim, Inwon; Kang, Gyumin; Lee, Kangjae; Park, Bohyun; Kang, Dahye; Jung, Hoimin; He, Yu-Tao; Baik, Mu-Hyun; Hong, Sungwoo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 23
• Pages of publication: 9239 - 9248
• a: 8.7457 ± 0.0006 Å
• b: 9.3045 ± 0.0006 Å
• c: 12.4461 ± 0.0008 Å
• α: 104.345 ± 0.002°
• β: 103.023 ± 0.002°
• γ: 90.34 ± 0.002°
• Cell volume: 953.93 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No