Information card for entry 7154795

Structure parameters

• Formula: C14 H13 I N2 O3
• Calculated formula: C14 H13 I N2 O3
• SMILES: Ic1cc(OC)ccc1N(=O)=Nc1ccc(OC)cc1
• Title of publication: Efficient, versatile and practical palladium-catalyzed highly regioselective ortho-halogenation of azoxybenzenes.
• Authors of publication: Sun, Meng; Chen, Xiangxiang; Zhang, Liang; Sun, Wei; Wang, Zhe; Guo, Peiyu; Li, Ya-Min; Yang, Xiao-Juan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 323 - 329
• a: 8.046 ± 0.006 Å
• b: 9.777 ± 0.007 Å
• c: 10.002 ± 0.007 Å
• α: 112.309 ± 0.011°
• β: 91.342 ± 0.011°
• γ: 95.164 ± 0.012°
• Cell volume: 723.5 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0627
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No