Information card for entry 1518277

Structure parameters

• Formula: C12 H11 Cl2 F O4 S
• Calculated formula: C12 H11 Cl2 F O4 S
• SMILES: Clc1cc(Cl)cc(c1)[C@@H]1[C@](S(=O)(=O)CC1)(F)C(=O)OC
• 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: 7.7539 ± 0.0003 Å
• b: 8.4364 ± 0.0003 Å
• c: 22.2865 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1457.87 ± 0.09 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 6
• 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: 0.0507
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No