Information card for entry 1513812

Structure parameters

• Formula: C18 H17 F4 N O2 S
• Calculated formula: C18 H17 F2.719 N O2 S
• SMILES: S(=O)(=O)(N1C[C@H](F)C[C@@H]1c1cccc(c1)C(F)(F)F)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H](F)C[C@H]1c1cccc(c1)C(F)(F)F)c1ccc(cc1)C
• Title of publication: Boron trifluoride etherate functioning as a fluorine source in an iodosobenzene-mediated intramolecular aminofluorination of homoallylic amines.
• Authors of publication: Cui, Jian; Jia, Qun; Feng, Ruo-Zhu; Liu, Shan-Shan; He, Tian; Zhang, Chi
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 1442 - 1445
• a: 10.3289 ± 0.0019 Å
• b: 12.271 ± 0.002 Å
• c: 27.811 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3524.9 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0558
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No