Information card for entry 7224953

Structure parameters

• Formula: C18 H15 N O4
• Calculated formula: C18 H15 N O4
• SMILES: O1N=C(C(=C\c2ccc(OC)c(OC)c2)\C1=O)c1ccccc1
• Title of publication: Molecular design on isoxazolone-based derivatives with large second-order harmonic generation effect and terahertz wave generation
• Authors of publication: Zhang, Xinyuan; Jiang, Xingxing; Liu, Pengxiang; Li, Yin; Tu, Heng; Lin, Zheshuai; Xu, Degang; Zhang, Guochun; Wu, Yicheng; Yao, Jianquan
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 3667
• a: 7.339 ± 0.002 Å
• b: 19.964 ± 0.006 Å
• c: 10.771 ± 0.003 Å
• α: 90°
• β: 104.306 ± 0.005°
• γ: 90°
• Cell volume: 1529.2 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0664
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No