Information card for entry 4024229

Structure parameters

• Formula: C21 H18 F3 N O3 S
• Calculated formula: C21 H18 F3 N O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C(F)(F)F)[C@](C#N)(c1ccccc1)[C@@H]1CC(=O)CCC1
• Title of publication: Enantioselective Organocatalytic Approach to the Synthesis of α,α-Disubstituted Cyanosulfones
• Authors of publication: M. Belén Cid; Jesús López-Cantarero; Sara Duce; José Luis García Ruano
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 431 - 434
• a: 6.8461 ± 0.0001 Å
• b: 14.8555 ± 0.0002 Å
• c: 19.2378 ± 0.0003 Å
• α: 90°
• β: 90.401 ± 0.001°
• γ: 90°
• Cell volume: 1956.48 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.034
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No