Information card for entry 4128725

Structure parameters

• Formula: C18 H16 N O P
• Calculated formula: C18 H16 N O P
• SMILES: c1(cc(C)ncc1)P(=O)(c1ccccc1)c1ccccc1
• 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: 15.0243 ± 0.0018 Å
• b: 9.1417 ± 0.0011 Å
• c: 11.0063 ± 0.0013 Å
• α: 90°
• β: 92.782 ± 0.006°
• γ: 90°
• Cell volume: 1509.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No