Information card for entry 7152400

Structure parameters

• Chemical name: 1-(2-fluorophenyl)-5-(4-methylbenzyl)-3-phenyl-1H-pyrazole
• Formula: C23 H19 F N2
• Calculated formula: C23 H19 F N2
• Title of publication: Synthesis of diversely 1,3,5-trisubstituted pyrazoles via 5-exo-dig cyclization.
• Authors of publication: Borkin, Dmitry A.; Puscau, Mirela; Carlson, Alena; Solan, Agnes; Wheeler, Kraig A.; Török, Béla; Dembinski, Roman
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 23
• Pages of publication: 4505 - 4508
• a: 5.3015 ± 0.0002 Å
• b: 12.8502 ± 0.0005 Å
• c: 25.7032 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1751.04 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No