Information card for entry 4030082

Structure parameters

• Formula: C18 H20 I N O2 S
• Calculated formula: C18 H20 I N O2 S
• SMILES: IC[C@H]1N(S(=O)(=O)c2ccc(cc2)C)C[C@H](C1)c1ccccc1.IC[C@@H]1N(S(=O)(=O)c2ccc(cc2)C)C[C@@H](C1)c1ccccc1
• Title of publication: Regioselective (Diacetoxyiodo)benzene-Promoted Halocyclization of Unfunctionalized Olefins.
• Authors of publication: Liu, Gong-Qing; Li, Yue-Ming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 10094
• a: 10.911 ± 0.002 Å
• b: 15.095 ± 0.003 Å
• c: 11.664 ± 0.002 Å
• α: 90°
• β: 113.3 ± 0.03°
• γ: 90°
• Cell volume: 1764.4 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0421
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No