Information card for entry 7153671

Structure parameters

• Formula: C16 H17 F3 N4 O S2
• Calculated formula: C16 H17 F3 N4 O S2
• SMILES: c1nn2c(n1)sc(c2c1ccccc1)[C@@H](C(F)(F)F)NS(C(C)(C)C)=O
• Title of publication: Concise and scalable asymmetric synthesis of 5-(1-amino-2,2,2-trifluoroethyl)thiazolo[3,2-b][1,2,4]triazoles.
• Authors of publication: Mei, Haibo; Xiong, Yiwen; Xie, Chen; Soloshonok, Vadim A.; Han, Jianlin; Pan, Yi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 2108 - 2113
• a: 10.499 ± 0.016 Å
• b: 11.042 ± 0.016 Å
• c: 16.3 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1890 ± 5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No