Information card for entry 1546316

Structure parameters

• Formula: C17 H13 F3 N2 O
• Calculated formula: C17 H13 F3 N2 O
• SMILES: FC(F)(F)C1=NN[C@@H]([C@H]1c1ccccc1)C(=O)c1ccccc1.FC(F)(F)C1=NN[C@H]([C@@H]1c1ccccc1)C(=O)c1ccccc1
• Title of publication: One-Pot Cascade Transformations of Zinc Trifluorodiazoethylide and α,β-Unsaturated Enones: Access to Trifluoromethylated Polycyclic Pyrazolines.
• Authors of publication: Qin, Shuang; Zheng, Yan; Zhang, Fa-Guang; Ma, Jun-An
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3406 - 3409
• a: 7.367 ± 0.005 Å
• b: 19.893 ± 0.015 Å
• c: 20.426 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2993 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1951
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No