Information card for entry 4030175

Structure parameters

• Formula: C19 H15 F3 N2 O S
• Calculated formula: C19 H15 F3 N2 O S
• SMILES: s1c(nc(c2ccccc2)c1)N(C(=O)c1ccc(cc1)C(F)(F)F)CC
• Title of publication: Substituent-controlled selective synthesis of N-acyl 2-aminothiazoles by intramolecular Zwitterion-mediated C-N bond cleavage.
• Authors of publication: Wang, Yang; Zhao, Fei; Chi, Yue; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 22
• Pages of publication: 11146 - 11154
• a: 23.049 ± 0.005 Å
• b: 7.2946 ± 0.0015 Å
• c: 20.98 ± 0.004 Å
• α: 90°
• β: 99.77 ± 0.03°
• γ: 90°
• Cell volume: 3476.3 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No