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Information card for entry 2022526
Preview
Coordinates | 2022526.cif |
---|---|
Structure factors | 2022526.hkl |
Original IUCr paper | HTML |
Common name | 2,4,6-Trimethoxy-4'-methylsulfanyl-<i>trans</i>-stilbene |
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Chemical name | 1-[(<i>E</i>)-2-(2,4,6-Trimethoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene |
Formula | C18 H20 O3 S |
Calculated formula | C18 H20 O3 S |
SMILES | c1(c(OC)cc(OC)cc1OC)/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 | 12.252 ± 0.0005 Å |
b | 7.0563 ± 0.00019 Å |
c | 19.1866 ± 0.0006 Å |
α | 90° |
β | 100.261 ± 0.003° |
γ | 90° |
Cell volume | 1632.22 ± 0.1 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 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 | 0.0593 |
Residual factor for significantly intense reflections | 0.0411 |
Weighted residual factors for significantly intense reflections | 0.0959 |
Weighted residual factors for all reflections included in the refinement | 0.1032 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2022526.html
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