Information card for entry 7158631

Structure parameters

• Formula: C24 H13 F3 N6 O2
• Calculated formula: C24 H13 F3 N6 O2
• 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: 15.582 ± 0.003 Å
• b: 12.447 ± 0.003 Å
• c: 22.472 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4358.4 ± 1.7 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.2218
• Residual factor for significantly intense reflections: 0.1079
• Weighted residual factors for significantly intense reflections: 0.223
• Weighted residual factors for all reflections included in the refinement: 0.2615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No