Information card for entry 1514598

Structure parameters

• Formula: C17 H15 I N4 O4
• Calculated formula: C17 H15 I N4 O4
• SMILES: I/C(=C\CCc1ccccc1)/C=N/Nc1c(N(=O)=O)cc(N(=O)=O)cc1
• Title of publication: Cleavage of oxygen‒sulfur double bonds and carbon‒sulfur bonds: unusual highly selective electrophilic addition of allenylic sulfoxides
• Authors of publication: Wang, Minyan; Fu, Chunling; Ma, Shengming
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 1016
• a: 7.1296 ± 0.001 Å
• b: 7.4865 ± 0.001 Å
• c: 17.896 ± 0.003 Å
• α: 87.393 ± 0.002°
• β: 84.501 ± 0.002°
• γ: 71.105 ± 0.002°
• Cell volume: 899.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0355
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No