Information card for entry 7129450

Structure parameters

• Chemical name: 3b-9
• Formula: C13 H10 N2 O2
• Calculated formula: C13 H10 N2 O2
• SMILES: O=c1n(cccc1O)Cc1cc(C#N)ccc1
• Title of publication: Coordination Effect Enabled Palladium-Catalyzed Regioselective O-Alkylation of 2-Pyridones
• Authors of publication: Lu, Zhiqiang; li, yanzhi; ru, yi; yang, shujian; hao, chu; zuo, mengke; jiao, rongkai; Wu, Weilong; Zhou, Yan; Yao, Hui; huang, nianyu; Fu, Yuqin
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 7.4761 ± 0.0003 Å
• b: 18.294 ± 0.0007 Å
• c: 8.6517 ± 0.0004 Å
• α: 90°
• β: 109.547 ± 0.005°
• γ: 90°
• Cell volume: 1115.08 ± 0.09 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No