Information card for entry 7112124

Structure parameters

• Formula: C18 H13 Cl2 N O3
• Calculated formula: C18 H13 Cl2 N O3
• SMILES: Clc1cc(Cl)cc(c2c(C(=O)OCC)nc(c3ccccc3)o2)c1
• Title of publication: Regioselective synthesis of oxazole derivatives via palladium-catalyzed and copper-mediated cascade oxidative cyclization
• Authors of publication: Jia Zheng; Min Zhang; Liangbin Huang; Xiaohan Hu; Wanqing Wu; Huawen Huang; Huangfeng Jiang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 3609
• a: 7.4219 ± 0.0015 Å
• b: 9.3714 ± 0.0019 Å
• c: 13.52 ± 0.003 Å
• α: 109.06 ± 0.03°
• β: 94.1 ± 0.03°
• γ: 108.6 ± 0.03°
• Cell volume: 826 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0421
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No