Information card for entry 1506716

Structure parameters

• Formula: C22 H27 Cl2 N O4 S
• Calculated formula: C22 H27 Cl2 N O4 S
• SMILES: S(=O)(=O)(N1C[C@@H](O)[C@H](C1)[C@H]([C@H](O)c1ccccc1)C=C)c1ccc(cc1)C.ClCCl.S(=O)(=O)(N1C[C@H](O)[C@@H](C1)[C@@H]([C@@H](O)c1ccccc1)C=C)c1ccc(cc1)C.ClCCl
• Title of publication: A highly stereoselective sequential allylic transfer reaction of diene with diboronyl reagent and aldehydes promoted by nickel catalyst.
• Authors of publication: Yu, Chan-Mo; Youn, Jinsuop; Yoon, Seok-Keun; Hong, Young-Tack
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 20
• Pages of publication: 4507 - 4510
• a: 8.79 ± 0.002 Å
• b: 12.6073 ± 0.0016 Å
• c: 21.886 ± 0.005 Å
• α: 90°
• β: 96.035 ± 0.018°
• γ: 90°
• Cell volume: 2411.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1704
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.2367
• Weighted residual factors for all reflections included in the refinement: 0.315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No