Information card for entry 1519439

Structure parameters

• Formula: C17 H18 F3 N S
• Calculated formula: C17 H18 F3 N S
• SMILES: S(CCc1ccccc1)[C@](c1ccccc1)(CN)C(F)(F)F
• Title of publication: Highly enantioselective sulfa-Michael addition reactions using N-heterocyclic carbene as a non-covalent organocatalyst
• Authors of publication: Chen, Jiean; Meng, Sixuan; Wang, Leming; Tang, Hongmei; Huang, Yong
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 4184
• a: 9.1167 ± 0.0001 Å
• b: 7.9295 ± 0.0001 Å
• c: 11.3854 ± 0.0008 Å
• α: 90°
• β: 105.727 ± 0.007°
• γ: 90°
• Cell volume: 792.25 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No