Information card for entry 1547098

Structure parameters

• Formula: C32 H25 F3 N2 O2
• Calculated formula: C32 H25 F3 N2 O2
• SMILES: FC(F)(F)C1=NN2[C@@H]([C@@H](C(=O)c3ccccc3)[C@](O)(c3ccccc3)[C@H]2[C@@H]1c1ccccc1)c1ccccc1.FC(F)(F)C1=NN2[C@H]([C@H](C(=O)c3ccccc3)[C@@](O)(c3ccccc3)[C@@H]2[C@H]1c1ccccc1)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: 27.948 ± 0.003 Å
• b: 10.781 ± 0.0012 Å
• c: 21.83 ± 0.002 Å
• α: 90°
• β: 124.025 ± 0.001°
• γ: 90°
• Cell volume: 5451.4 ± 1 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 all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1727
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No