Information card for entry 7059837

Structure parameters

• 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
• Formula: C28 H20 Cl N3 O2 S
• Calculated formula: C28 H20 Cl N3 O2 S
• SMILES: Clc1ccc(C2=NN(c3scc(n3)c3cc4c(oc3=O)cccc4)C(c3ccc(cc3)C)C2)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: 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 ų
• 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