Information card for entry 4024228

Structure parameters

• Formula: C19 H15 Cl F3 N O3 S
• Calculated formula: C19 H15 Cl F3 N O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C(F)(F)F)[C@](C#N)(c1ccc(cc1)Cl)CCC(=O)C
• 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: 7.9117 ± 0.0005 Å
• b: 14.4385 ± 0.0009 Å
• c: 16.3254 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1864.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0319
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No