Information card for entry 4101885

Structure parameters

• Formula: C9 H8 N2 O S
• Calculated formula: C9 H8 N2 O S
• SMILES: s1c(c2nccn2C)ccc1C=O
• Title of publication: Palladium(II)-Catalyzed Oxidative C-H/C-H Cross-Coupling of Heteroarenes
• Authors of publication: Peihua Xi; Fan Yang; Song Qin; Dongbing Zhao; Jingbo Lan; Ge Gao; Changwei Hu; Jingsong You
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 1822 - 1824
• a: 6.0697 ± 0.0002 Å
• b: 11.6015 ± 0.0003 Å
• c: 12.9255 ± 0.0005 Å
• α: 90°
• β: 90.523 ± 0.003°
• γ: 90°
• Cell volume: 910.15 ± 0.05 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No