Information card for entry 1513815

Structure parameters

• Formula: C15 H22 F N O2 S
• Calculated formula: C14.76 H21.4 F0.88 N O2 S
• SMILES: F[C@H]1C[C@@H](N(C1)S(=O)(=O)c1ccc(cc1)C)C(C)(C)C.F[C@@H]1C[C@H](N(C1)S(=O)(=O)c1ccc(cc1)C)C(C)(C)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: 6.28 ± 0.0008 Å
• b: 19.188 ± 0.002 Å
• c: 12.903 ± 0.0015 Å
• α: 90°
• β: 96.84 ± 0.005°
• γ: 90°
• Cell volume: 1543.8 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No