Information card for entry 7129452

Structure parameters

• Chemical name: 3j-1
• Formula: C18 H12 Cl N O
• Calculated formula: C18 H12 Cl N O
• SMILES: Clc1nc(OC2c3c(c4c2cccc4)cccc3)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: 10.7326 ± 0.0005 Å
• b: 16.1644 ± 0.0007 Å
• c: 9.2583 ± 0.0005 Å
• α: 90°
• β: 115.115 ± 0.007°
• γ: 90°
• Cell volume: 1454.33 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0727
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No