Information card for entry 1516174

Structure parameters

• Formula: C26 H22 F6 N4 O4
• Calculated formula: C26 H22 F6 N4 O4
• SMILES: C(c1c(c(C(=O)OCc2ccccc2)[nH]n1)C)(F)(F)F.C(c1c(c(C(=O)OCc2ccccc2)[nH]n1)C)(F)(F)F
• Title of publication: Regioselective Cycloaddition of Trifluorodiazoethane with Electron-Deficient Allenic Esters and Ketones: Access to CF3-Substituted Pyrazolines and Pyrazoles.
• Authors of publication: Zhang, Fa-Guang; Wei, Yi; Yi, Yu-Ping; Nie, Jing; Ma, Jun-An
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 3122 - 3125
• a: 29.895 ± 0.018 Å
• b: 12.375 ± 0.007 Å
• c: 15.464 ± 0.009 Å
• α: 90°
• β: 107.104 ± 0.006°
• γ: 90°
• Cell volume: 5468 ± 6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0883
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.2089
• Weighted residual factors for all reflections included in the refinement: 0.2311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No