Information card for entry 1514597

Structure parameters

• Formula: C15 H19 I N4 O4
• Calculated formula: C15 H19 I N4 O4
• SMILES: IC(=C\CC)/C(=N/Nc1c(N(=O)=O)cc(N(=O)=O)cc1)/CCCC
• 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: 12.572 ± 0.0007 Å
• b: 9.3235 ± 0.0005 Å
• c: 15.1484 ± 0.0006 Å
• α: 90°
• β: 90.258 ± 0.004°
• γ: 90°
• Cell volume: 1775.6 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No