Information card for entry 1503647

Structure parameters

• Formula: C16 H12 N2 O4
• Calculated formula: C16 H12 N2 O4
• SMILES: n1c2COC(=O)c2c(c2c1onc2C)c1ccc(OC)cc1
• Title of publication: Synthesis of Isoxazolo[5,4-b]pyridines by Microwave-Assisted Multi-Component Reactions in Water
• Authors of publication: Tu, Shu-Jiang; Zhang, Xiao-Hong; Han, Zheng-Guo; Cao, Xu-Dong; Wu, Shan-Shan; Yan, Shu; Hao, Wen-Juan; Zhang, Ge; Ma, Ning
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 428
• a: 13.8513 ± 0.0016 Å
• b: 7.6116 ± 0.0011 Å
• c: 12.6732 ± 0.0015 Å
• α: 90°
• β: 95.592 ± 0.001°
• γ: 90°
• Cell volume: 1329.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1284
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No