Information card for entry 1505380

Structure parameters

• Formula: C23 H24 I N3 O10 S
• Calculated formula: C23 H24 I N3 O10 S
• SMILES: [C@]1(CI)([C@@H](OC(=O)c2cc(cc(c2)N(=O)=O)N(=O)=O)CCN(C1)S(=O)(=O)c1ccc(cc1)C)C(=O)OCC.[C@@]1(CI)([C@H](OC(=O)c2cc(cc(c2)N(=O)=O)N(=O)=O)CCN(C1)S(=O)(=O)c1ccc(cc1)C)C(=O)OCC
• 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: 13.2772 ± 0.0003 Å
• b: 14.9744 ± 0.0003 Å
• c: 13.9581 ± 0.0003 Å
• α: 90°
• β: 91.649 ± 0.001°
• γ: 90°
• Cell volume: 2773.97 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0577
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9319
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No