Information card for entry 2019744

Structure parameters

• Chemical name: (<i>E</i>)-1-(4-{[1-(4-Fluorophenyl)-3,5-dimethyl-1<i>H</i>-pyrazol-\ 4-yl]diazenyl}phenyl)ethanone
• Formula: C19 H17 F N4 O
• Calculated formula: C19 H17 F N4 O
• SMILES: Fc1ccc(n2nc(c(N=Nc3ccc(cc3)C(=O)C)c2C)C)cc1
• Title of publication: On substituted pyrazole derivatives. II. (<i>E</i>)-1-(4-{[1-(4-Fluorophenyl)-3,5-dimethyl-1<i>H</i>-pyrazol-4-yl]diazenyl}phenyl)ethanone and (<i>E</i>)-1-(4-chlorophenyl)-3,5-dimethyl-4-[2-(2-nitrophenyl)diazenyl]-1<i>H</i>-pyrazole
• Authors of publication: Bustos, Carlos; Alvarez-Thon, Luis; Oportus, Tania; Mesías-Salazar, Angela; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• a: 19.392 ± 0.004 Å
• b: 7.5431 ± 0.0015 Å
• c: 22.754 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3328.4 ± 1.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes