Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022729
Preview
| Coordinates | 2022729.cif |
|---|---|
| Structure factors | 2022729.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>S</i>)-2-Butyl <i>N</i>-(4-nitrophenyl)thiocarbamate |
|---|---|
| Formula | C11 H14 N2 O3 S |
| Calculated formula | C11 H14 N2 O3 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 | 16.052 ± 0.002 Å |
| b | 4.7635 ± 0.0006 Å |
| c | 16.853 ± 0.002 Å |
| α | 90° |
| β | 101.702 ± 0.008° |
| γ | 90° |
| Cell volume | 1261.9 ± 0.3 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 | 0.0586 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0761 |
| Weighted residual factors for all reflections included in the refinement | 0.0844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| 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 |
|---|---|---|---|
| 283598 (current) | 2023-05-06 | cif/ Updating files of 2022729, 2022730, 2022731, 2022732 Original log message: Adding full bibliography for 2022729--2022732.cif. |
2022729.cif 2022729.hkl |
| 282410 | 2023-04-05 | cif/ hkl/ Adding structures of 2022729, 2022730, 2022731, 2022732 via cif-deposit CGI script. |
2022729.cif 2022729.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.