Information card for entry 4101884

Structure parameters

• Formula: C13 H12 N4 O3 S
• Calculated formula: C13 H12 N4 O3 S
• SMILES: s1c(C=O)ccc1c1n(c2c(n1)N(C(=O)N(C2=O)C)C)C
• 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: 8.2106 ± 0.0014 Å
• b: 6.7252 ± 0.0012 Å
• c: 12.488 ± 0.002 Å
• α: 90°
• β: 96.472 ± 0.003°
• γ: 90°
• Cell volume: 685.2 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No