Information card for entry 1513811

Structure parameters

• Formula: C15 H20 F N O2 S
• Calculated formula: C15 H20 F N O2 S
• SMILES: S(=O)(=O)(N1[C@@H]2CCCC[C@@H]2[C@H](F)C1)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]2CCCC[C@H]2[C@@H](F)C1)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: 17.462 ± 0.004 Å
• b: 6.347 ± 0.0013 Å
• c: 13.727 ± 0.003 Å
• α: 90°
• β: 110.83 ± 0.03°
• γ: 90°
• Cell volume: 1421.9 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1017
• 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