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Information card for entry 2022771
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| Coordinates | 2022771.cif |
|---|---|
| Structure factors | 2022771.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-[(2-Chloro-6-fluorobenzyl)sulfanyl]-5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazole |
|---|---|
| Formula | C17 H15 Cl F N3 O S |
| Calculated formula | C17 H15 Cl F N3 O S |
| SMILES | S(c1nnc(o1)c1ccc(N(C)C)cc1)Cc1c(Cl)cccc1F |
| 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 | 16.308 ± 0.003 Å |
| b | 7.9787 ± 0.0016 Å |
| c | 13.072 ± 0.003 Å |
| α | 90° |
| β | 103.33 ± 0.03° |
| γ | 90° |
| Cell volume | 1655.1 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0435 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.1024 |
| Weighted residual factors for all reflections included in the refinement | 0.1062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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. |
2022771.cif 2022771.hkl |
| 283904 | 2023-05-20 | cif/ hkl/ Adding structures of 2022770, 2022771 via cif-deposit CGI script. |
2022771.cif 2022771.hkl |
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