Information card for entry 4132234

Structure parameters

• Formula: C16 H11 F3 N2 O3
• Calculated formula: C16 H11 F3 N2 O3
• SMILES: FC(F)(F)c1ccc(C2=N(=NOC2=O)c2ccc(OC)cc2)cc1
• Title of publication: Discovery of Fluorogenic Diarylsydnone-Alkene Photoligation: Conversion of ortho-Dual-Twisted Diarylsydnones into Planar Pyrazolines.
• Authors of publication: Zhang, Linmeng; Zhang, Xiaocui; Yao, Zhuojun; Jiang, Shichao; Deng, Jiajie; Li, Bo; Yu, Zhipeng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 24
• Pages of publication: 7390 - 7394
• a: 7.4972 ± 0.0006 Å
• b: 10.1381 ± 0.0009 Å
• c: 11.0921 ± 0.0009 Å
• α: 71.133 ± 0.008°
• β: 70.386 ± 0.008°
• γ: 78.79 ± 0.007°
• Cell volume: 748 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No