Information card for entry 7218373

Structure parameters

• Formula: C30 H26 I N O5 S
• Calculated formula: C30 I N O5 S
• SMILES: Ic1ccccc1C(=O)O/C(=C/c1ccc(OC)cc1)N(S(=O)(=O)c1ccc(C)cc1)Cc1ccccc1
• Title of publication: Metal-free hydroacyloxylation and hydration reactions of ynamides: synthesis of α-acyloxyenamides and N-acylsulfonamides
• Authors of publication: Xu, Shijie; Liu, Jianquan; Hu, Donghua; Bi, Xihe
• Journal of publication: Green Chem.
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 1
• Pages of publication: 184
• a: 12.771 ± 0.003 Å
• b: 14.579 ± 0.003 Å
• c: 16.377 ± 0.003 Å
• α: 106.53 ± 0.03°
• β: 105.21 ± 0.03°
• γ: 91.3 ± 0.03°
• Cell volume: 2805.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.5924
• Residual factor for significantly intense reflections: 0.5622
• Weighted residual factors for significantly intense reflections: 0.8534
• Weighted residual factors for all reflections included in the refinement: 0.8781
• Goodness-of-fit parameter for all reflections included in the refinement: 5.814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No