Information card for entry 1502238

Structure parameters

• Chemical name: 2-[(4-Chlorophenyl)sulfinyl]ethyl Phenyl Sulfone
• Formula: C14 H13 Cl O3 S2
• Calculated formula: C14 H13 Cl O3 S2
• SMILES: S(c1ccc(cc1)Cl)(CCS(=O)(=O)c1ccccc1)=O
• Title of publication: Organocatalytic asymmetric synthesis of sulfoxides from sulfenic acid anions mediated by a Cinchona-derived phase-transfer reagent.
• Authors of publication: Gelat, Fabien; Jayashankaran, Jayadevan; Lohier, Jean-François; Gaumont, Annie-Claude; Perrio, Stéphane
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 3170 - 3173
• a: 14.4437 ± 0.0002 Å
• b: 5.7383 ± 0.0001 Å
• c: 19.0506 ± 0.0003 Å
• α: 90°
• β: 112.178 ± 0.001°
• γ: 90°
• Cell volume: 1462.14 ± 0.04 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No