Information card for entry 7154140

Structure parameters

• Formula: C17 H14 I N O5
• Calculated formula: C17 H14 I N O5
• SMILES: I/C(=C(OC(=O)C)\c1ccc(OC)cc1)c1ccc(N(=O)=O)cc1
• Title of publication: Selective oxygenation of alkynes: a direct approach to diketones and vinyl acetate.
• Authors of publication: Xia, Xiao-Feng; Gu, Zhen; Liu, Wentao; Wang, Ningning; Wang, Haijun; Xia, Yongmei; Gao, Haiyan; Liu, Xiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 48
• Pages of publication: 9909 - 9913
• a: 10.7835 ± 0.0004 Å
• b: 8.1115 ± 0.0003 Å
• c: 19.3202 ± 0.0007 Å
• α: 90°
• β: 90.523 ± 0.004°
• γ: 90°
• Cell volume: 1689.87 ± 0.11 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No