Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1572541
Preview
| Coordinates | 1572541.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-(3,4-Dimethoxyphenyl)-3-(1,3-diphenyl-1<i>H</i>-pyrazol-4-yl)prop-2-en-1-one |
|---|---|
| Formula | C26 H22 N2 O3 |
| Calculated formula | C26 H22 N2 O3 |
| SMILES | C(=O)(c1cc(c(cc1)OC)OC)/C=C/c1cn(c2ccccc2)nc1c1ccccc1 |
| Title of publication | (E)-1-(3,4-Dimethoxyphenyl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)prop-2-en-1-one |
| Authors of publication | Sung, Jiha |
| Journal of publication | IUCrData |
| Year of publication | 2024 |
| Journal volume | 9 |
| Journal issue | 9 |
| a | 9.342 ± 0.003 Å |
| b | 10.524 ± 0.003 Å |
| c | 11.967 ± 0.004 Å |
| α | 73.831 ± 0.01° |
| β | 79.643 ± 0.011° |
| γ | 72.648 ± 0.01° |
| Cell volume | 1072.6 ± 0.6 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0595 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 294671 (current) | 2024-09-07 | cif/ Adding structures of 1572541 via cif-deposit CGI script. |
1572541.cif |
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.