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Information card for entry 7221920
Preview
| Coordinates | 7221920.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H13 N O3 |
|---|---|
| Calculated formula | C17 H13 N O3 |
| SMILES | O1N=C(/C(=C/c2ccc(OC)cc2)C1=O)c1ccccc1 |
| Title of publication | Isoxazolone-based single crystals with large second harmonic generation effect |
| Authors of publication | Zhang, Xinyuan; Jiang, Xingxing; Li, Yin; Lin, Zheshuai; Zhang, Guochun; Wu, Yicheng |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 38 |
| Pages of publication | 7316 |
| a | 11.482 ± 0.003 Å |
| b | 6.0114 ± 0.0013 Å |
| c | 19.382 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1337.8 ± 0.6 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0403 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.0891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| 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. |
7221920.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7221920.cif |
| 171019 | 2015-12-09 | cif/ Updating files of 7221920 Original log message: Adding full bibliography for 7221920.cif. |
7221920.cif |
| 153750 | 2015-08-28 | cif/ Adding structures of 7221920 via cif-deposit CGI script. |
7221920.cif |
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Users of the data should acknowledge the original authors of the
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