Information card for entry 7242371

Structure parameters

• Chemical name: 2-(5-(4-Chlorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-N'-[(E)-(2-hydroxy -3-methoxyphenyl)methylidene]-1,3-thiazole-4-carbohydrazide
• Formula: C27 H22 Cl N5 O3 S
• Calculated formula: C27 H22 Cl N5 O3 S
• SMILES: Clc1ccc(cc1)C1N(N=C(C1)c1ccccc1)c1scc(n1)C(=O)N/N=C/c1c(O)c(OC)ccc1
• Title of publication: Crystal engineering with pyrazolyl-thiazole derivatives: structure-directing role of π-stacking and σ-hole interactions
• Authors of publication: Ahmed, Muhammad Naeem; Madni, Murtaza; Anjum, Shaista; Andleeb, Saiqa; Hameed, Shahid; Khan, Abdul Majeed; Ashfaq, Muhammad; Tahir, Muhammad Nawaz; Gil, Diego M.; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 18
• Pages of publication: 3276 - 3287
• a: 23.994 ± 0.004 Å
• b: 5.058 ± 0.0009 Å
• c: 20.359 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2470.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1335
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No