Information card for entry 2237993

Structure parameters

• Chemical name: 2-[3-(4-Bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-phenyl-1,3-thiazole
• Formula: C24 H17 Br F N3 S
• Calculated formula: C24 H17 Br F N3 S
• SMILES: Fc1ccc(cc1)[C@@H]1CC(=NN1c1scc(n1)c1ccccc1)c1ccc(cc1)Br
• Title of publication: 2-[3-(4-Bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-phenyl-1,3-thiazole
• Authors of publication: Abdel-Wahab, Bakr F.; Mohamed, Hanan A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o735
• a: 13.747 ± 0.002 Å
• b: 5.6695 ± 0.0013 Å
• c: 14.28 ± 0.003 Å
• α: 90°
• β: 106.94 ± 0.02°
• γ: 90°
• Cell volume: 1064.7 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1329
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes