Information card for entry 7112227

Structure parameters

• Formula: C11 H10 F3 N O
• Calculated formula: C11 H10 F3 N O
• SMILES: O=N1CC(CC=1c1ccccc1)C(F)(F)F
• Title of publication: Pyrroles versus cyclic nitrones: catalyst-controlled divergent cyclization of N-(2-perfluoroalkyl-3-alkynyl) hydroxylamines
• Authors of publication: Qin Zeng; Li Zhang; Jieru Yang; Bing Xu; Yuanjing Xiao; Junliang Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4203
• a: 11.4761 ± 0.0016 Å
• b: 10.7521 ± 0.0015 Å
• c: 8.2871 ± 0.0012 Å
• α: 90°
• β: 94.476 ± 0.005°
• γ: 90°
• Cell volume: 1019.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No