Information card for entry 1507387

Structure parameters

• Formula: C28 H26 N2 O3 S
• Calculated formula: C28 H26 N2 O3 S
• SMILES: C1([C@]([C@@H](C[C@H]1OS(=O)(=O)c1ccc(cc1)C)c1ccccc1)(c1ccccc1)CC)(C#N)C#N
• Title of publication: Synthesis of highly enantioenriched all-carbon quaternary centers: conjugate additions of chiral organolithium nucleophiles to alpha,alpha-dinitrile beta,beta-disubstituted olefins.
• Authors of publication: Jang, Doo Ok; Kim, Dwight D.; Pyun, Do Kyu; Beak, Peter
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 22
• Pages of publication: 4155 - 4157
• a: 8.058 ± 0.003 Å
• b: 10.51 ± 0.004 Å
• c: 15.705 ± 0.007 Å
• α: 72.19 ± 0.007°
• β: 76.159 ± 0.007°
• γ: 73.244 ± 0.007°
• Cell volume: 1195.8 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No