Information card for entry 4118639

Structure parameters

• Formula: C26 H27 N O4 S2
• Calculated formula: C26 H27 N O4 S2
• SMILES: C(#Cc1ccc(cc1)C(C)(C)C)N(S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Metal-Free Iodine(III)-Promoted Direct Intermolecular C-H Amination Reactions of Acetylenes
• Authors of publication: José A. Souto; Peter Becker; Álvaro Iglesias; Kilian Muñiz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15505 - 15511
• a: 8.1755 ± 0.0004 Å
• b: 30.358 ± 0.0013 Å
• c: 10.0881 ± 0.0005 Å
• α: 90°
• β: 105.939 ± 0.002°
• γ: 90°
• Cell volume: 2407.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No