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Information card for entry 2244106
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| Coordinates | 2244106.cif |
|---|---|
| Structure factors | 2244106.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Chlorophenyl)-4-(dimethoxymethyl)-5-phenyl-1,3-thiazole |
|---|---|
| Formula | C18 H16 Cl N O2 S |
| Calculated formula | C18 H16 Cl N O2 S |
| SMILES | Clc1ccc(c2sc(c(n2)C(OC)OC)c2ccccc2)cc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 2-(4-chlorophenyl)-4-(dimethoxymethyl)-5-phenyl-1,3-thiazole |
| Authors of publication | Guseinov, Firudin I.; Kobrakov, Konstantin I.; Shuvalova, Elena V.; Tuzharov, Egor I.; Akkurt, Mehmet; Yıldırım, Sema Öztürk; Bhattarai, Ajaya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 6 |
| a | 6.6235 ± 0.0001 Å |
| b | 25.1848 ± 0.0003 Å |
| c | 9.8283 ± 0.0001 Å |
| α | 90° |
| β | 96.504 ± 0.001° |
| γ | 90° |
| Cell volume | 1628.92 ± 0.04 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| 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 | 0.0565 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.1522 |
| Weighted residual factors for all reflections included in the refinement | 0.153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275668 (current) | 2022-05-27 | cif/ hkl/ Adding structures of 2244106 via cif-deposit CGI script. |
2244106.cif 2244106.hkl |
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Users of the data should acknowledge the original authors of the
structural data.