Information card for entry 7155751

Structure parameters

• Formula: C17 H14 F3 N3 O3
• Calculated formula: C17 H14 F3 N3 O3
• SMILES: FC(F)(F)[C@@H]1NN([C@H]([C@H]1N(=O)=O)c1ccccc1)C(=O)c1ccccc1.FC(F)(F)[C@H]1NN([C@@H]([C@@H]1N(=O)=O)c1ccccc1)C(=O)c1ccccc1
• Title of publication: Synthesis of Trifluoromethylated Pyrazolidines by [3+2] Cycloaddition
• Authors of publication: Peng, Xiansha; Huang, Danfeng; Wang, Ke-Hu; Wang, Yalin; Wang, Juanjuan; Su, Yingpeng; Hu, Yulai
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 5.6912 ± 0.0004 Å
• b: 25.2938 ± 0.0019 Å
• c: 11.9374 ± 0.0009 Å
• α: 90°
• β: 102.064 ± 0.008°
• γ: 90°
• Cell volume: 1680.5 ± 0.2 ų
• Cell temperature: 292.76 ± 0.1 K
• Ambient diffraction temperature: 292.76 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No