Information card for entry 2242989

Structure parameters

• Chemical name: 4-Benzyl-2-[2-(4-fluorophenyl)-2-oxoethyl]-6-phenylpyridazin-3(2<i>H</i>)-one
• Formula: C25 H19 F N2 O2
• Calculated formula: C25 H19 F N2 O2
• SMILES: Fc1ccc(cc1)C(=O)Cn1nc(cc(c1=O)Cc1ccccc1)c1ccccc1
• Title of publication: Crystal structure and the DFT and MEP study of 4-benzyl-2-[2-(4-fluorophenyl)-2-oxoethyl]-6-phenylpyridazin-3(2<i>H</i>)-one
• Authors of publication: Daoui, Said; Faizi, Md. Serajul Haque; Kalai, Fouad El; Saddik, Rafik; Dege, Necmi; Karrouchi, Khalid; Benchat, Noureddine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• Pages of publication: 1030 - 1034
• a: 5.0575 ± 0.0003 Å
• b: 10.0973 ± 0.0007 Å
• c: 38.608 ± 0.002 Å
• α: 86.237 ± 0.005°
• β: 86.675 ± 0.005°
• γ: 88.354 ± 0.005°
• Cell volume: 1963.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes