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Information card for entry 7242372
Preview
| Coordinates | 7242372.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-{2-[3-(4-Bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-methyl-1,3-thiazol-5-yl}ethan-1-one |
|---|---|
| Formula | C22 H20 Br N3 O2 S |
| Calculated formula | C22 H20 Br N3 O2 S |
| SMILES | Brc1ccc(cc1)C1=NN(C(C1)c1ccc(OC)cc1)c1sc(c(n1)C)C(=O)C |
| 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 | 7.3329 ± 0.0004 Å |
| b | 11.3359 ± 0.0007 Å |
| c | 13.3196 ± 0.0007 Å |
| α | 105.658 ± 0.003° |
| β | 92.689 ± 0.002° |
| γ | 97.255 ± 0.003° |
| Cell volume | 1053.76 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0809 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| 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. |
7242372.cif |
| 262952 | 2021-03-10 | cif/ Adding structures of 7242370, 7242371, 7242372 via cif-deposit CGI script. |
7242372.cif |
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Users of the data should acknowledge the original authors of the
structural data.