Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022770
Preview
| Coordinates | 2022770.cif |
|---|---|
| Structure factors | 2022770.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-(Benzylsulfanyl)-5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazole |
|---|---|
| Formula | C17 H17 N3 O S |
| Calculated formula | C17 H17 N3 O S |
| SMILES | S(c1oc(nn1)c1ccc(N(C)C)cc1)Cc1ccccc1 |
| Title of publication | Syntheses, crystal structures and Hirshfeld surface analysis of 2-(benzyl-sulfan-yl)-5-[4-(di-methyl-amino)-phen-yl]-1,3,4-oxa-diazole and 2-[(2-chloro-6-fluoro-benz-yl)sulfan-yl]-5-[4-(di-methyl-amino)-phen-yl]-1,3,4-oxa-diazole. |
| Authors of publication | Okmanov, Rasul Ya; Ziyaev, Abdukhakim A.; Abdukarimov, Azimboy Sh; Toshmurodov, Turdibek T.; Kholikov, Tursunali S. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 6 |
| Pages of publication | 552 - 556 |
| a | 16.816 ± 0.003 Å |
| b | 4.7848 ± 0.001 Å |
| c | 20.123 ± 0.004 Å |
| α | 90° |
| β | 105.96 ± 0.03° |
| γ | 90° |
| Cell volume | 1556.7 ± 0.6 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.0337 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285060 (current) | 2023-07-06 | cif/ Updating files of 2022770, 2022771 Original log message: Adding full bibliography for 2022770--2022771.cif. |
2022770.cif 2022770.hkl |
| 283904 | 2023-05-20 | cif/ hkl/ Adding structures of 2022770, 2022771 via cif-deposit CGI script. |
2022770.cif 2022770.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.