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Information card for entry 2206846
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| Coordinates | 2206846.cif |
|---|---|
| Structure factors | 2206846.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(2-Hydroxy-3-methoxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1H- pyrazol-3(2H)-one |
|---|---|
| Formula | C19 H19 N3 O3 |
| Calculated formula | C19 H19 N3 O3 |
| SMILES | O=C1N(N(C(=C1/N=C/c1cccc(OC)c1O)C)C)c1ccccc1 |
| Title of publication | 4-[(2-Hydroxy-3-methoxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one |
| Authors of publication | Diao, Chun-Hua; Fan, Zhi; Yu, Ming; Chen, Xin; Jing, Zuo-Liang; Deng, Qi-Liang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 10 |
| Pages of publication | o3271 - o3272 |
| a | 27.92 ± 0.006 Å |
| b | 7.5547 ± 0.0015 Å |
| c | 16.712 ± 0.003 Å |
| α | 90° |
| β | 105.753 ± 0.004° |
| γ | 90° |
| Cell volume | 3392.6 ± 1.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0961 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.1278 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|
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Users of the data should acknowledge the original authors of the
structural data.