Information card for entry 7112229

Structure parameters

• Formula: C18 H14 F3 N O2 S
• Calculated formula: C18 H14 F3 N O2 S
• SMILES: S(=O)(=O)(n1c(c2ccccc2)cc(c1)C(F)(F)F)c1ccc(cc1)C
• 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: 11.455 ± 0.002 Å
• b: 11.918 ± 0.002 Å
• c: 14.701 ± 0.003 Å
• α: 111.716 ± 0.006°
• β: 100.424 ± 0.006°
• γ: 107.197 ± 0.006°
• Cell volume: 1683.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No