Information card for entry 4505635

Structure parameters

• Formula: C19 H22 I N O5 S
• Calculated formula: C19 H22 I N O5 S
• SMILES: C1CCCN1C1=[O][I](c2c1cccc2C)O.c1(ccc(cc1)C)S(=O)(=O)[O-]
• Title of publication: Drastic Enhancement of Activity in Iodane-Based α-Tosyloxylation of Ketones: Iodine(III) Does the Hypervalent Twist
• Authors of publication: Guilbault, Audrey-Anne; Legault, Claude Y.
• Journal of publication: ACS Catalysis
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 219
• a: 7.172 ± 0.003 Å
• b: 7.921 ± 0.003 Å
• c: 33.699 ± 0.008 Å
• α: 90°
• β: 93.67 ± 0.03°
• γ: 90°
• Cell volume: 1910.5 ± 1.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1389
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No