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Information card for entry 2022525
Preview
| Coordinates | 2022525.cif |
|---|---|
| Structure factors | 2022525.hkl |
| Original IUCr paper | HTML |
| Common name | 3,4,5-Trimethoxy-4'-methylsulfanyl-<i>trans</i>-stilbene |
|---|---|
| Chemical name | 1-[(<i>E</i>)-2-(3,4,5-Trimethoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene |
| Formula | C18 H20 O3 S |
| Calculated formula | C18 H20 O3 S |
| SMILES | c1(cc(OC)c(OC)c(OC)c1)/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 | 10.927 ± 0.0004 Å |
| b | 7.2754 ± 0.0003 Å |
| c | 40.2818 ± 0.0019 Å |
| α | 90° |
| β | 93.094 ± 0.004° |
| γ | 90° |
| Cell volume | 3197.7 ± 0.2 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 | 0.0649 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1053 |
| Weighted residual factors for all reflections included in the refinement | 0.1148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 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. |
2022525.cif 2022525.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.