Information card for entry 7204525

Structure parameters

• Formula: C20 H20 N2 O7 S
• Calculated formula: C20 H20 N2 O7 S
• SMILES: S([C@@H]1C(OC[C@H](OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C1)(C)C)c1ccccc1.S([C@H]1C(OC[C@@H](OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C1)(C)C)c1ccccc1
• Title of publication: Asymmetric synthesis of tetrahydrofurans by competitive [1,2]-phenylsulfanyl (PhS) migrations under thermodynamic control
• Authors of publication: Caggiano, Lorenzo; Fox, David J.; House, David; Jones, Zoe A.; Kerr, Fraser; Warren, Stuart
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 23
• Pages of publication: 2634
• a: 8.527 ± 0.002 Å
• b: 21.517 ± 0.003 Å
• c: 22.053 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4046.2 ± 1.2 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No