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Information card for entry 2022518
Preview
Coordinates | 2022518.cif |
---|---|
Structure factors | 2022518.hkl |
Original IUCr paper | HTML |
Common name | 2-Methoxy-4'-methylsulfanyl-<i>trans</i>-stilbene |
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Chemical name | 1-[(<i>E</i>)-2-(2-Methoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene |
Formula | C16 H16 O S |
Calculated formula | C16 H16 O S |
SMILES | c1(c(OC)cccc1)/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 | 5.4591 ± 0.0003 Å |
b | 9.6001 ± 0.0004 Å |
c | 25.0301 ± 0.0015 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1311.78 ± 0.12 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 1 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0724 |
Residual factor for significantly intense reflections | 0.0484 |
Weighted residual factors for significantly intense reflections | 0.084 |
Weighted residual factors for all reflections included in the refinement | 0.0942 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
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. |
2022518.cif 2022518.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.