Information card for entry 1513813

Structure parameters

• Formula: C15 H22 F N O2 S
• Calculated formula: C15 H22 F N O2 S
• SMILES: S(=O)(=O)(N1[C@H](C[C@@H](F)C1)C(C)(C)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H](C[C@H](F)C1)C(C)(C)C)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: 6.189 ± 0.001 Å
• b: 12.134 ± 0.0014 Å
• c: 19.64 ± 0.007 Å
• α: 90°
• β: 94.544 ± 0.005°
• γ: 90°
• Cell volume: 1470.3 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No