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Information card for entry 7059837
Preview
Coordinates | 7059837.cif |
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Original paper (by DOI) | HTML |
Chemical name | 3-[2-(3-(4-Chlorophenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl)-1,3 -thiazol-4-yl]-2H-1-benzopyran-2-one |
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Formula | C28 H20 Cl N3 O2 S |
Calculated formula | C28 H20 Cl N3 O2 S |
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 | 10.287 ± 0.001 Å |
b | 10.938 ± 0.002 Å |
c | 11.3049 ± 0.001 Å |
α | 97.749 ± 0.005° |
β | 100.075 ± 0.004° |
γ | 101.222 ± 0.005° |
Cell volume | 1209.5 ± 0.3 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 | 0.1275 |
Residual factor for significantly intense reflections | 0.0527 |
Weighted residual factors for significantly intense reflections | 0.1156 |
Weighted residual factors for all reflections included in the refinement | 0.1447 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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