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Information card for entry 2022520
Preview
| Coordinates | 2022520.cif |
|---|---|
| Structure factors | 2022520.hkl |
| Original IUCr paper | HTML |
| Common name | 2,3-Dimethoxy-4'-methylsulfanyl-<i>trans</i>-stilbene |
|---|---|
| Chemical name | 1-[(<i>E</i>)-2-(2,3-Dimethoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene |
| Formula | C17 H18 O2 S |
| Calculated formula | C17 H18 O2 S |
| SMILES | c1(c(OC)c(OC)ccc1)/C=C/c1ccc(SC)cc1 |
| Title of publication | Weak intermolecular interactions in a series of biologically active 4'-methylthio-<i>trans</i>-stilbenes |
| Authors of publication | Grześkiewicz, Anita M.; Stefański, Tomasz; Dutkiewicz, Zbigniew; Kubicki, Maciej |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 14.0829 ± 0.0005 Å |
| b | 7.749 ± 0.0002 Å |
| c | 14.6419 ± 0.0005 Å |
| α | 90° |
| β | 116.329 ± 0.005° |
| γ | 90° |
| Cell volume | 1432.09 ± 0.1 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0346 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections included in the refinement | 0.0813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272243 (current) | 2022-01-26 | cif/ hkl/ Adding structures of 2022518, 2022519, 2022520, 2022521, 2022522, 2022523, 2022524, 2022525, 2022526 via cif-deposit CGI script. |
2022520.cif 2022520.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.