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Information card for entry 2022705
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| Coordinates | 2022705.cif |
|---|---|
| Structure factors | 2022705.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-[(<i>E</i>)-2-Chloroethenyl]-1,3,4-oxathiazol-2-one |
|---|---|
| Formula | C4 H2 Cl N O2 S |
| Calculated formula | C4 H2 Cl N O2 S |
| Title of publication | Synthesis and crystal structures of halogenated oxathiazolones and an unexpected propanamide. |
| Authors of publication | George, Tanner; McWilliams, Samantha W.; Masuda, Jason D.; Schriver, Melbourne J. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 4 |
| Pages of publication | 125 - 132 |
| a | 9.7839 ± 0.0011 Å |
| b | 10.2313 ± 0.0011 Å |
| c | 18.272 ± 0.002 Å |
| α | 90° |
| β | 97.125 ± 0.001° |
| γ | 90° |
| Cell volume | 1814.9 ± 0.3 Å3 |
| Cell temperature | 125.01 K |
| Ambient diffraction temperature | 125.01 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0494 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0767 |
| Weighted residual factors for all reflections included in the refinement | 0.0846 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283574 (current) | 2023-05-06 | cif/ Updating files of 2022705, 2022706, 2022707 Original log message: Adding full bibliography for 2022705--2022707.cif. |
2022705.cif 2022705.hkl |
| 281909 | 2023-03-16 | cif/ hkl/ Adding structures of 2022705, 2022706, 2022707 via cif-deposit CGI script. |
2022705.cif 2022705.hkl |
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Users of the data should acknowledge the original authors of the
structural data.