Information card for entry 4117868

Structure parameters

• Formula: C24 H25 N O4 S2
• Calculated formula: C24 H25 N O4 S2
• SMILES: S(=O)(=O)(N(CC(=C\c1ccccc1)\C)S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Iodine(III)-Mediated Intermolecular Allylic Amination under Metal-Free Conditions
• Authors of publication: José A. Souto; Debora Zian; Kilian Muñiz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 7242 - 7245
• a: 9.3778 ± 0.0007 Å
• b: 10.6469 ± 0.0009 Å
• c: 11.5491 ± 0.0009 Å
• α: 87.747 ± 0.002°
• β: 79.414 ± 0.002°
• γ: 74.812 ± 0.002°
• Cell volume: 1093.85 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1796
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No