Information card for entry 4128724

Structure parameters

• Formula: C15 H16 N2 O2
• Calculated formula: C15 H16 N2 O2
• SMILES: C(=O)(c1cccc(c2ccc(cc2)OC)n1)N(C)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: 14.6899 ± 0.0013 Å
• b: 11.8518 ± 0.0011 Å
• c: 7.5864 ± 0.0006 Å
• α: 90°
• β: 98.535 ± 0.003°
• γ: 90°
• Cell volume: 1306.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No