Information card for entry 1518276

Structure parameters

• Formula: C12 H14 O4 S
• Calculated formula: C12 H14 O4 S
• SMILES: S1(=O)(=O)[C@H](C(=O)OC)[C@@H](c2ccccc2)CC1
• Title of publication: Stereoselective Radical C-H Alkylation with Acceptor/Acceptor-Substituted Diazo Reagents via Co(II)-Based Metalloradical Catalysis.
• Authors of publication: Cui, Xin; Xu, Xue; Jin, Li-Mei; Wojtas, Lukasz; Zhang, X. Peter
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1219 - 1224
• a: 6.7037 ± 0.0001 Å
• b: 10.0938 ± 0.0002 Å
• c: 9.5452 ± 0.0002 Å
• α: 90°
• β: 108.132 ± 0.001°
• γ: 90°
• Cell volume: 613.81 ± 0.02 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No