Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020707
Preview
| Coordinates | 2020707.cif |
|---|---|
| Structure factors | 2020707.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>Z</i>)-Benzyl methyl (2-hydroxybenzoyl)carbonohydrazonodithioate |
|---|---|
| Formula | C16 H16 N2 O2 S2 |
| Calculated formula | C16 H16 N2 O2 S2 |
| SMILES | C(=N\NC(=O)c1ccccc1O)(SCc1ccccc1)/SC |
| Title of publication | Planarity of benzoylthiocarbazate tuberculostatics. III. Diesters of 3-(2-hydroxybenzoyl)dithiocarbazic acid |
| Authors of publication | Szczesio, Małgorzata; Olczak, Andrzej; Mazerant, Ida; Gobis, Katarzyna; Foks, Henryk; Główka, Marek L. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 84 - 90 |
| a | 13.2762 ± 0.0002 Å |
| b | 12.6138 ± 0.0002 Å |
| c | 10.1742 ± 0.0002 Å |
| α | 90° |
| β | 108.597 ± 0.0009° |
| γ | 90° |
| Cell volume | 1614.84 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0366 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193974 (current) | 2017-03-05 | cif/ Updating files of 2020706, 2020707, 2020708 Original log message: Adding full bibliography for 2020706--2020708.cif. |
2020707.cif 2020707.hkl |
| 190567 | 2017-01-17 | cif/ hkl/ Adding structures of 2020706, 2020707, 2020708 via cif-deposit CGI script. |
2020707.cif 2020707.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.