Information card for entry 7158632

Structure parameters

• Formula: C22 H15 F3 N2 O4
• Calculated formula: C22 H15 F3 N2 O4
• SMILES: FC(F)(F)c1c(C(=O)c2ccccc2)c(nnc1C(=O)OCC)C(=O)c1ccccc1
• Title of publication: Synthesis of 4-trifluoromethyl pyridazines <i>via</i> annulation of pyridinium ylides with trifluoroacetyl diazoester.
• Authors of publication: Fang, Zheng; Teng, Yun; Yang, Huilin; Li, Rongxing; Li, Qiuhong; You, Yi; Weng, Zhiqiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 17
• Pages of publication: 3564 - 3569
• a: 28.4017 ± 0.0014 Å
• b: 10.6516 ± 0.0005 Å
• c: 14.9143 ± 0.0008 Å
• α: 90°
• β: 116.751 ± 0.002°
• γ: 90°
• Cell volume: 4029 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No