Information card for entry 1513814

Structure parameters

• Formula: C17 H18 F N O2 S
• Calculated formula: C17 H18 F N O2 S
• SMILES: F[C@H]1C[C@H](N(C1)S(=O)(=O)c1ccc(cc1)C)c1ccccc1.F[C@@H]1C[C@@H](N(C1)S(=O)(=O)c1ccc(cc1)C)c1ccccc1
• 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: 6.1325 ± 0.001 Å
• b: 7.0271 ± 0.0012 Å
• c: 34.947 ± 0.004 Å
• α: 90°
• β: 90.605 ± 0.004°
• γ: 90°
• Cell volume: 1505.9 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No