Information card for entry 4034777

Structure parameters

• Formula: C11 H12 F3 N O2 S
• Calculated formula: C11 H12 F3 N O2 S
• SMILES: S(=O)(=O)(N1C(c2ccccc2)CCC1)C(F)(F)F
• Title of publication: Tf₂O-Promoted Intramolecular Schmidt Reaction of the ω-Azido Carboxylic Acids.
• Authors of publication: Wang, Xue-Juan; Su, Yan; Li, Rui; Gu, Peiming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 10
• Pages of publication: 5816 - 5824
• a: 10.8054 ± 0.0008 Å
• b: 7.8126 ± 0.0006 Å
• c: 28.528 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2408.3 ± 0.4 ų
• Cell temperature: 298.84 ± 0.1 K
• Ambient diffraction temperature: 298.84 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No