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Information card for entry 2020316
Preview
| Coordinates | 2020316.cif |
|---|---|
| Structure factors | 2020316.hkl |
| Original IUCr paper | HTML |
| Common name | pyrazoxyfen |
|---|---|
| Chemical name | 2-{[4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-1<i>H</i>-pyrazol-5-yl]oxy}-1-phenylethan-1-one |
| Formula | C20 H16 Cl2 N2 O3 |
| Calculated formula | C20 H16 Cl2 N2 O3 |
| SMILES | Clc1cc(Cl)c(cc1)C(=O)c1c(OCC(=O)c2ccccc2)n(nc1C)C |
| Title of publication | Crystal structure of pyrazoxyfen |
| Authors of publication | Kwon, Eunjin; Kim, Jineun; Kang, Gihaeng; Kim, Tae Ho |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1033 |
| a | 7.827 ± 0.003 Å |
| b | 15.534 ± 0.005 Å |
| c | 15.886 ± 0.006 Å |
| α | 88.82 ± 0.02° |
| β | 89.093 ± 0.018° |
| γ | 77.266 ± 0.018° |
| Cell volume | 1883.5 ± 1.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.099 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.1087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181873 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/03 |
2020316.cif 2020316.hkl |
| 171470 | 2015-12-13 | cif/ hkl/ Adding structures of 2020316 via cif-deposit CGI script. |
2020316.cif 2020316.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.