Information card for entry 4021569

Structure parameters

• Formula: C20 H20 N2 O6 S
• Calculated formula: C20 H20 N2 O6 S
• SMILES: S(c1ccccc1)C[C@H]1[C@H](OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)CC[C@@H]1C.S(c1ccccc1)C[C@@H]1[C@@H](OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)CC[C@H]1C
• Title of publication: Cyclization by Intramolecular Carbolithiation of Alkyl- and Vinyllithiums Prepared by the Action of Aromatic Radical Anions on Phenyl Thioethers. High Stereoselectivity in the Cyclization Accelerated by an Allylic Lithium Oxyanion
• Authors of publication: Kai Deng; Ahlem Bensari-Bouguerra; Joseph Whetstone; Theodore Cohen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2360 - 2372
• a: 10.6258 ± 0.0005 Å
• b: 14.2621 ± 0.0007 Å
• c: 13.7374 ± 0.0007 Å
• α: 90°
• β: 104.524 ± 0.001°
• γ: 90°
• Cell volume: 2015.32 ± 0.17 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1096
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1958
• Weighted residual factors for all reflections included in the refinement: 0.2067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.476
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No