Information card for entry 7129884

Structure parameters

• Formula: C28 H19 Cl3 I2 N2 O3
• Calculated formula: C28 H19 Cl3 I2 N2 O3
• SMILES: Ic1cc(c(O)c(I)c1)c1n(=O)c2c(c1C(=O)c1ccccc1)ccn(c2)Cc1ccccc1.ClC(Cl)Cl
• Title of publication: A combination of polarity reversal, Diels-Alder cycloaddition and skeletal remodeling to access pyridine fused nitrones
• Authors of publication: Han, Hua-Bin; Li, Chaoyang; Niu, Xin-Yue; Wang, Yuxia; Zhang, Wenjing; Wang, Qi-Lin
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.8911 ± 0.0005 Å
• b: 11.6189 ± 0.0005 Å
• c: 12.7499 ± 0.0007 Å
• α: 94.433 ± 0.002°
• β: 101.832 ± 0.002°
• γ: 98.841 ± 0.002°
• Cell volume: 1408.1 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0595
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No