Information card for entry 4125768

Structure parameters

• Formula: C14 H20 N2 O3 S
• Calculated formula: C14 H20 N2 O3 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N=N1(CCOCC1)CC=C
• Title of publication: Functional-Group-Tolerant, Silver-Catalyzed N-N Bond Formation by Nitrene Transfer to Amines.
• Authors of publication: Maestre, Lourdes; Dorel, Ruth; Pablo, Óscar; Escofet, Imma; Sameera, W. M. C.; Álvarez, Eleuterio; Maseras, Feliu; Díaz-Requejo, M Mar; Echavarren, Antonio M.; Pérez, Pedro J
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 6
• Pages of publication: 2216 - 2223
• a: 7.4156 ± 0.0006 Å
• b: 18.973 ± 0.002 Å
• c: 20.2647 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2851.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No