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Information card for entry 2022522
Preview
| Coordinates | 2022522.cif |
|---|---|
| Structure factors | 2022522.hkl |
| Original IUCr paper | HTML |
| Common name | 3,5-Dimethoxy-4'-methylsulfanyl-<i>trans</i>-stilbene |
|---|---|
| Chemical name | 1-[(<i>E</i>)-2-(3,5-Dimethoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene |
| Formula | C17 H18 O2 S |
| Calculated formula | C17 H18 O2 S |
| SMILES | c1(cc(OC)cc(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 | 7.22965 ± 0.00006 Å |
| b | 37.4539 ± 0.0003 Å |
| c | 10.85314 ± 0.0001 Å |
| α | 90° |
| β | 90.0541 ± 0.0007° |
| γ | 90° |
| Cell volume | 2938.8 ± 0.04 Å3 |
| Cell temperature | 130 ± 1 K |
| Ambient diffraction temperature | 130 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0409 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.0999 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2022522.cif 2022522.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.