Information card for entry 4029261

Structure parameters

• Formula: C16 H17 N O S2
• Calculated formula: C16 H17 N O S2
• SMILES: s1c(c2cncc(c2)c2sc(cc2)C)ccc1C.OC
• Title of publication: Direct C-H Arylation of Thiophenes at Low Catalyst Loading of a Phosphine-Free Bis(alkoxo)palladium Complex.
• Authors of publication: Li, Yabo; Wang, Jingran; Huang, Mengmeng; Wang, Zhiwei; Wu, Yusheng; Wu, Yangjie
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 7
• Pages of publication: 2890 - 2897
• a: 4.88121 ± 0.00019 Å
• b: 15.8851 ± 0.0006 Å
• c: 10.0737 ± 0.0004 Å
• α: 90°
• β: 90.732 ± 0.004°
• γ: 90°
• Cell volume: 781.04 ± 0.05 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0891
• 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