Information card for entry 4118642

Structure parameters

• Formula: C22 H19 N O4 S2
• Calculated formula: C22 H19 N O4 S2
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N(C#Cc1ccccc1)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: 7.1779 ± 0.0002 Å
• b: 9.0959 ± 0.0003 Å
• c: 16.4089 ± 0.0006 Å
• α: 103.475 ± 0.002°
• β: 100.435 ± 0.002°
• γ: 96.05 ± 0.001°
• Cell volume: 1012.33 ± 0.06 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: 0.0407
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No