Information card for entry 7059838

Structure parameters

• 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 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: 0.0483
• 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