Information card for entry 4122435

Structure parameters

• Formula: C14 H20 O2 S
• Calculated formula: C14 H20 O2 S
• SMILES: S(=O)(=O)([C@@H](C1CCCCC1)c1ccccc1)C
• Title of publication: Stereoconvergent Arylations and Alkenylations of Unactivated Alkyl Electrophiles: Catalytic Enantioselective Synthesis of Secondary Sulfonamides and Sulfones.
• Authors of publication: Choi, Junwon; Martín-Gago, Pablo; Fu, Gregory C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 34
• Pages of publication: 12161
• a: 6.2283 ± 0.0003 Å
• b: 13.7866 ± 0.0007 Å
• c: 15.3937 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1321.81 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• 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: 0.0741
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No