Information card for entry 4125769

Structure parameters

• Formula: C12 H18 N2 O2 S
• Calculated formula: C12 H18 N2 O2 S
• SMILES: S(=O)(=O)(N=N(CC=C)(C)C)c1ccc(cc1)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: 8.2085 ± 0.0005 Å
• b: 23.7502 ± 0.0015 Å
• c: 7.368 ± 0.0004 Å
• α: 90°
• β: 112.863 ± 0.001°
• γ: 90°
• Cell volume: 1323.57 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0843
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.2083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No