Information card for entry 7154343

Structure parameters

• Formula: C19 H13 Cl N2 O2
• Calculated formula: C19 H13 Cl N2 O2
• SMILES: Clc1ccc(C(=O)c2c(N(=O)=Nc3ccccc3)cccc2)cc1
• Title of publication: Palladium-catalyzed regio-selective oxidative C-H bond acylation of azoxybenzenes with alcohols.
• Authors of publication: Hou, Lekai; Chen, Xiangxiang; Li, Shuang; Cai, Suxian; Zhao, Yanxia; Sun, Meng; Yang, Xiao-Juan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 4160 - 4164
• a: 6.021 ± 0.002 Å
• b: 16.358 ± 0.006 Å
• c: 16.457 ± 0.006 Å
• α: 90°
• β: 96.874 ± 0.004°
• γ: 90°
• Cell volume: 1609.2 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0797
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No