Information card for entry 7059836

Structure parameters

• Chemical name: 3-[2-(3-Phenyl-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)-1,3-thiazol-4-yl]-2H-1-benzopyran-2-one
• Formula: C27 H18 Cl N3 O2 S
• Calculated formula: C27 H18 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: 8.5233 ± 0.0009 Å
• b: 22.329 ± 0.003 Å
• c: 12.334 ± 0.0012 Å
• α: 90°
• β: 106.201 ± 0.004°
• γ: 90°
• Cell volume: 2254.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1126
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No