Information card for entry 4028604

Structure parameters

• Formula: C14 H20 F N O S
• Calculated formula: C14 H20 F N O S
• SMILES: S(=O)(N1CCC[C@@H]1c1ccc(F)cc1)C(C)(C)C
• Title of publication: Synthesis of Nitrogenated Heterocycles by Asymmetric Transfer Hydrogenation of N-(tert-Butylsulfinyl)haloimines
• Authors of publication: Óscar Pablo; David Guijarro; Miguel Yus
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9181 - 9189
• a: 9.411 ± 0.015 Å
• b: 6.155 ± 0.009 Å
• c: 12.59 ± 0.019 Å
• α: 90°
• β: 104.26 ± 0.03°
• γ: 90°
• Cell volume: 706.8 ± 1.9 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1352
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 0.796
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No