Information card for entry 4033298

Structure parameters

• Formula: C15 H16 N2 O3 S2
• Calculated formula: C15 H16 N2 O3 S2
• SMILES: S(=O)(=O)(C)N(c1c(c2ccccc2)c(c(C)o1)CSC#N)C
• Title of publication: Palladium-Catalyzed Site-Selective sp3 C-H Bond Thiocyanation of 2-Aminofurans.
• Authors of publication: Chen, Yongtao; Wang, Shuaifeng; Jiang, Qianwen; Cheng, Cungui; Xiao, Xiaohui; Zhu, Gangguo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 35.3009 ± 0.0009 Å
• b: 6.1173 ± 0.0001 Å
• c: 17.1933 ± 0.0004 Å
• α: 90°
• β: 118.139 ± 0.001°
• γ: 90°
• Cell volume: 3273.99 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No