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Information card for entry 7059838
Preview
| Coordinates | 7059838.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-[2-(3,5-Di(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)-1,3-thiazol-4-yl]-2H -1-benzopyran-2-one |
|---|---|
| Formula | C27 H17 Cl2 N3 O2 S |
| Calculated formula | C27 H17 Cl2 N3 O2 S |
| SMILES | Clc1ccc(C2N(N=C(C2)c2ccc(Cl)cc2)c2scc(n2)C2=Cc3c(OC2=O)cccc3)cc1 |
| Title of publication | Recurrent π‒π stacking motifs in three new 4,5-dihydropyrazolyl‒thiazole‒coumarin hybrids: X-ray characterization, Hirshfeld surface analysis and DFT calculations |
| Authors of publication | Madni, Murtaza; Ahmed, Muhammad Naeem; Hafeez, Muhammad; Ashfaq, Muhammad; Tahir, Muhammad Nawaz; Gil, Diego M.; Galmés, Bartomeu; Hameed, Shahid; Frontera, Antonio |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2020 |
| Journal volume | 44 |
| Journal issue | 34 |
| Pages of publication | 14592 - 14603 |
| a | 8.674 ± 0.0006 Å |
| b | 11.8234 ± 0.0008 Å |
| c | 12.407 ± 0.0007 Å |
| α | 71.363 ± 0.002° |
| β | 73.094 ± 0.003° |
| γ | 82.97 ± 0.003° |
| Cell volume | 1152.98 ± 0.13 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 | 0.0483 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.1074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257885 (current) | 2020-10-06 | cif/ Updating files of 7059836, 7059837, 7059838 Original log message: Adding full bibliography for 7059836--7059838.cif. |
7059838.cif |
| 256156 | 2020-09-06 | cif/ Updating files of 7059836, 7059837, 7059838 Original log message: Adding full bibliography for 7059836--7059838.cif. |
7059838.cif |
| 254666 | 2020-07-30 | cif/ Adding structures of 7059836, 7059837, 7059838 via cif-deposit CGI script. |
7059838.cif |
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