Information card for entry 4109364

Structure parameters

• Formula: C26 H22 Cl4 O7 S2
• Calculated formula: C26 H22 Cl4 O7 S2
• SMILES: Clc1c(S(=O)(=O)Oc2cc([C@@](O)([C@H]3C=CCCC3)C)cc(OS(=O)(=O)c3c(Cl)ccc(Cl)c3)c2)cc(Cl)cc1.Clc1c(S(=O)(=O)Oc2cc([C@](O)([C@@H]3C=CCCC3)C)cc(OS(=O)(=O)c3c(Cl)ccc(Cl)c3)c2)cc(Cl)cc1
• Title of publication: Highly Diastereoselective Synthesis of Homoallylic Alcohols Bearing Adjacent Quaternary Centers Using Substituted Allylic Zinc Reagents
• Authors of publication: Hongjun Ren; Guillaume Dunet; Peter Mayer; Paul Knochel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 5376 - 5377
• a: 11.8124 ± 0.0003 Å
• b: 15.508 ± 0.0004 Å
• c: 15.4175 ± 0.0003 Å
• α: 90°
• β: 99.9183 ± 0.0015°
• γ: 90°
• Cell volume: 2782.07 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0782
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No