Information card for entry 7244580

Structure parameters

• Formula: C15 H12 N2 O
• Calculated formula: C15 H12 N2 O
• SMILES: O=c1n(c2ccccc2nc1c1ccccc1)C
• Title of publication: Divergent C(sp2)–H arylation of heterocycles via organic photoredox catalysis
• Authors of publication: Ren, Jie; Pi, Chao; Cui, Xiuling; Wu, Yangjie
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 7
• Pages of publication: 3017 - 3022
• a: 16.392 ± 0.0006 Å
• b: 7.1332 ± 0.0004 Å
• c: 20.1084 ± 0.0008 Å
• α: 90°
• β: 95.662 ± 0.004°
• γ: 90°
• Cell volume: 2339.75 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0687
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No