Information card for entry 1512334

Structure parameters

• Formula: C27 H23 N O6 S2
• Calculated formula: C27 H23 N O6 S2
• SMILES: S1(=O)(=O)C([C@@H]([C@H](C1)C(=O)OC)c1ccc(OC)cc1)=C(Oc1sc2c(n1)cccc2)c1ccccc1
• Title of publication: An Asymmetric Allylic Alkylation‒Smiles Rearrangement‒Sulfinate Addition Sequence to Construct Chiral Cyclic Sulfones
• Authors of publication: Wang, Quan-Gang; Zhou, Qing-Qing; Deng, Jin-Gen; Chen, Ying-Chun
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 4786
• a: 10.029 ± 0.002 Å
• b: 10.377 ± 0.002 Å
• c: 12.246 ± 0.003 Å
• α: 90°
• β: 104.183 ± 0.002°
• γ: 90°
• Cell volume: 1235.6 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No