Information card for entry 4128006

Structure parameters

• Formula: C21 H16 N2 O2
• Calculated formula: C21 H16 N2 O2
• SMILES: c1(ccccc1)C1=NC2(C(=O)N1c1ccccc1)C=CC(=O)C=C2C
• Title of publication: Generation of N-Centered Radicals via a Photocatalytic Energy Transfer: Remote Double Functionalization of Arenes Facilitated by Singlet Oxygen.
• Authors of publication: Soni, Vineet Kumar; Hwang, Ho Seong; Moon, Yu Kyung; Park, Sung-Woo; You, Youngmin; Cho, Eun Jin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 26
• Pages of publication: 10538 - 10545
• a: 11.5046 ± 0.0004 Å
• b: 6.2472 ± 0.0002 Å
• c: 24.1703 ± 0.0008 Å
• α: 90°
• β: 103.232 ± 0.002°
• γ: 90°
• Cell volume: 1691.04 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.365
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No