Information card for entry 7126667

Structure parameters

• Chemical name: N-(tert-butyl)-N'-((4-nitrophenyl)sulfonyl)acetimidamide
• Formula: C13 H14.5 N3.5 O4 S
• Calculated formula: C13 H17 N3.5 O4 S
• SMILES: S(=O)(=O)(/N=C(C)/NC(C)(C)C)c1ccc(N(=O)=O)cc1.CC#N
• Title of publication: Unprecedented 1,3-tert-butyl migration via the C-N single bond scission of isonitrile: an expedient metal-free route to N-sulfonyl amidines.
• Authors of publication: Mishra, Debashish; Borah, Arun Jyoti; Phukan, Pinakinee; Hazarika, Debojit; Phukan, Prodeep
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 60
• Pages of publication: 8408 - 8411
• a: 29.306 ± 0.004 Å
• b: 9.4752 ± 0.0009 Å
• c: 11.4635 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3183.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.542
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No