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Information card for entry 2022730
Preview
Coordinates | 2022730.cif |
---|---|
Structure factors | 2022730.hkl |
Original paper (by DOI) | HTML |
Chemical name | (<i>S</i>)-2-Butyl <i>N</i>-(4-methoxyphenyl)thiocarbamate |
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Formula | C12 H17 N O2 S |
Calculated formula | C12 H17 N O2 S |
Title of publication | Enanti-opure (<i>S</i>)-butan-2-yl <i>N</i>-(4-<i>x</i>-phen-yl)thio-carbamates, <i>x</i> = NO<sub>2</sub>, OCH<sub>3</sub>, F, and Cl. |
Authors of publication | Kaminsky, Werner; Kaganyuk, Max |
Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
Year of publication | 2023 |
Journal volume | 79 |
Journal issue | Pt 4 |
Pages of publication | 386 - 391 |
a | 6.6973 ± 0.0005 Å |
b | 21.2076 ± 0.0017 Å |
c | 9.1899 ± 0.0007 Å |
α | 90° |
β | 102.868 ± 0.005° |
γ | 90° |
Cell volume | 1272.49 ± 0.17 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0787 |
Residual factor for significantly intense reflections | 0.0511 |
Weighted residual factors for significantly intense reflections | 0.0998 |
Weighted residual factors for all reflections included in the refinement | 0.1127 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
283598 (current) | 2023-05-06 | cif/ Updating files of 2022729, 2022730, 2022731, 2022732 Original log message: Adding full bibliography for 2022729--2022732.cif. |
2022730.cif 2022730.hkl |
282410 | 2023-04-05 | cif/ hkl/ Adding structures of 2022729, 2022730, 2022731, 2022732 via cif-deposit CGI script. |
2022730.cif 2022730.hkl |
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Users of the data should acknowledge the original authors of the
structural data.