Information card for entry 4130860

Structure parameters

• Formula: C14 H18 O4 S
• Calculated formula: C14 H18 O4 S
• SMILES: S(=O)(=O)(O[C@@H]1CCO[C@@H](C1)/C=C/c1ccccc1)C
• Title of publication: Nickel-Catalyzed Cross-Electrophile Coupling of Alkyl Fluorides: Stereospecific Synthesis of Vinylcyclopropanes.
• Authors of publication: Erickson, Lucas W.; Lucas, Erika L.; Tollefson, Emily J.; Jarvo, Elizabeth R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 42
• Pages of publication: 14006 - 14011
• a: 5.355 ± 0.0003 Å
• b: 8.9629 ± 0.0005 Å
• c: 28.7336 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1379.11 ± 0.13 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 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: 0.0288
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No