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Information card for entry 7242370
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| Coordinates | 7242370.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Ethyl 2-[5-(4-bromophenyl)-3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]- 1,3-thiazole-4-carboxylate |
|---|---|
| Formula | C21 H17 Br Cl N3 O2 S |
| Calculated formula | C21 H17 Br Cl N3 O2 S |
| SMILES | Brc1ccc([C@@H]2N(N=C(C2)c2ccc(Cl)cc2)c2scc(n2)C(=O)OCC)cc1 |
| Title of publication | Crystal engineering with pyrazolyl-thiazole derivatives: structure-directing role of π-stacking and σ-hole interactions |
| Authors of publication | Ahmed, Muhammad Naeem; Madni, Murtaza; Anjum, Shaista; Andleeb, Saiqa; Hameed, Shahid; Khan, Abdul Majeed; Ashfaq, Muhammad; Tahir, Muhammad Nawaz; Gil, Diego M.; Frontera, Antonio |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 18 |
| Pages of publication | 3276 - 3287 |
| a | 4.7441 ± 0.0004 Å |
| b | 9.5883 ± 0.0009 Å |
| c | 12.077 ± 0.0011 Å |
| α | 73.421 ± 0.005° |
| β | 89.483 ± 0.005° |
| γ | 86.045 ± 0.006° |
| Cell volume | 525.23 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0499 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0713 |
| Weighted residual factors for all reflections included in the refinement | 0.0766 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265989 (current) | 2021-06-05 | cif/ Updating files of 7242370, 7242371, 7242372 Original log message: Adding full bibliography for 7242370--7242372.cif. |
7242370.cif |
| 262952 | 2021-03-10 | cif/ Adding structures of 7242370, 7242371, 7242372 via cif-deposit CGI script. |
7242370.cif |
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Users of the data should acknowledge the original authors of the
structural data.