Information card for entry 7242370

Structure parameters

• Chemical name: Ethyl 2-[5-(4-bromophenyl)-3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]- 1,3-thiazole-4-carboxylate
• Formula: C21 H17 Br Cl N3 O2 S
• Calculated formula: C21 H17 Br Cl N3 O2 S
• 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: 4.7441 ± 0.0004 Å
• b: 9.5883 ± 0.0009 Å
• c: 12.077 ± 0.0011 Å
• α: 73.421 ± 0.005°
• β: 89.483 ± 0.005°
• γ: 86.045 ± 0.006°
• Cell volume: 525.23 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No