Information card for entry 1514713

Structure parameters

• Formula: C16 H11 N O S
• Calculated formula: C16 H11 N O S
• SMILES: s1c(ccc1c1ncccc1)C(=O)c1ccccc1
• Title of publication: Pd-catalyzed oxidative C‒H/C‒H cross-coupling of pyridines with heteroarenes
• Authors of publication: Liu, Bo; Huang, Yumin; Lan, Jingbo; Song, Feijie; You, Jingsong
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 2163
• a: 23.0013 ± 0.0019 Å
• b: 5.0777 ± 0.0003 Å
• c: 11.154 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1302.72 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No