Information card for entry 4035690

Structure parameters

• Formula: C12 H16 F N O2 S
• Calculated formula: C12 H16 F N O2 S
• SMILES: S(=O)(NC(=O)[C@@H](F)c1ccccc1)C(C)(C)C
• Title of publication: Diastereoselective α-Fluorination of N- tert-Butanesulfinyl Imidates.
• Authors of publication: Huang, Wei; Yao, Yun; Xu, Yan-Jun; Lu, Chong-Dao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 23
• Pages of publication: 14777 - 14785
• a: 7.3373 ± 0.0007 Å
• b: 10.0709 ± 0.0008 Å
• c: 17.0758 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1261.8 ± 0.2 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No