Information card for entry 4132231

Structure parameters

• Formula: C20 H19 F3 N2 O3
• Calculated formula: C20 H19 F3 N2 O3
• SMILES: O(C(=O)C1(N(N=C(c2ccc(cc2)C(F)(F)F)C1)c1ccc(OC)cc1)C)C
• 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: 11.47072 ± 0.00018 Å
• b: 9.95859 ± 0.00017 Å
• c: 33.1143 ± 0.0006 Å
• α: 90°
• β: 96.5187 ± 0.0016°
• γ: 90°
• Cell volume: 3758.26 ± 0.11 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0751
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.192
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No