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Information card for entry 7224953
Preview
| Coordinates | 7224953.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7224953.cif |
| 185239 | 2016-08-07 | cif/ Updating files of 7224953, 7224954, 7224955 Original log message: Adding full bibliography for 7224953--7224955.cif. |
7224953.cif |
| 182213 | 2016-04-20 | cif/ Adding structures of 7224953, 7224954, 7224955 via cif-deposit CGI script. |
7224953.cif |
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Users of the data should acknowledge the original authors of the
structural data.