Information card for entry 1547241

Structure parameters

• Formula: C15 H18 F N O
• Calculated formula: C15 H18 F N O
• SMILES: FC([C@@H]1[C@H]2OC(=N[C@H]2CC1)c1ccccc1)(C)C.FC([C@H]1[C@@H]2OC(=N[C@@H]2CC1)c1ccccc1)(C)C
• Title of publication: Hypervalent-Iodine-Mediated Ring-Contraction Monofluorination Affording Monofluorinated Five-Membered Ring-Fused Oxazolines.
• Authors of publication: Han, Yong-Chao; Zhang, Yan-Dong; Jia, Qun; Cui, Jian; Zhang, Chi
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5300 - 5303
• a: 14.352 ± 0.005 Å
• b: 8.032 ± 0.003 Å
• c: 22.473 ± 0.008 Å
• α: 90°
• β: 95.996 ± 0.008°
• γ: 90°
• Cell volume: 2576.4 ± 1.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.067
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No