Information card for entry 7154806

Structure parameters

• Formula: C17 H14 N2 O4
• Calculated formula: C17 H14 N2 O4
• SMILES: c1cccc(c1)c1ncc(CC(c2ccccc2N(=O)=O)O)o1
• Title of publication: Zn/Sc bimetallic relay catalysis: one pot cycloisomerization/carbonyl-ene reaction toward oxazole derivatives.
• Authors of publication: Wang, Bin; Chen, Ying; Zhou, Ling; Wang, Jianwu; Xu, Zhenghu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 826 - 829
• a: 12.9877 ± 0.0003 Å
• b: 7.4549 ± 0.0002 Å
• c: 31.4842 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3048.36 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2516
• Weighted residual factors for all reflections included in the refinement: 0.2703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No