Information card for entry 1505379

Structure parameters

• Formula: C21 H20 I N3 O10 S
• Calculated formula: C21 H20 I N3 O10 S
• SMILES: S(=O)(=O)(N1C[C@H](OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)[C@@](C1)(C(=O)OC)CI)c1ccc(C)cc1.S(=O)(=O)(N1C[C@@H](OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)[C@](C1)(C(=O)OC)CI)c1ccc(C)cc1
• Title of publication: Highly diastereoselective synthesis of vicinal quaternary and tertiary stereocenters using the iodo-aldol cyclization.
• Authors of publication: Douelle, Frederic; Capes, Amy S.; Greaney, Michael F.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 1931 - 1934
• a: 22.344 ± 0.005 Å
• b: 29.436 ± 0.006 Å
• c: 14.928 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9818 ± 4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for all reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No