Information card for entry 2235465

Structure parameters

• Chemical name: (4<i>Z</i>)-4-[(2<i>E</i>)-1-Hydroxy-3-(3-nitrophenyl)prop-2-en-1-ylidene]- 3-methyl-1-(4-methylphenyl)-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Formula: C20 H17 N3 O4
• Calculated formula: C20 H17 N3 O4
• SMILES: O=C1N(N=C(C)C\1=C(\O)/C=C/c1cc(N(=O)=O)ccc1)c1ccc(cc1)C
• Title of publication: (4<i>Z</i>)-4-[(2<i>E</i>)-1-Hydroxy-3-(3-nitrophenyl)prop-2-en-1-ylidene]-3-methyl-1-(4-methylphenyl)-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Authors of publication: Chaudhry, Faryal; Tahir, M. Nawaz; Khan, Misbahul Ain; Ather, Abdul Qayyum; Asif, Nadia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2044
• a: 19.8712 ± 0.0016 Å
• b: 12.1917 ± 0.001 Å
• c: 16.733 ± 0.002 Å
• α: 90°
• β: 121.188 ± 0.004°
• γ: 90°
• Cell volume: 3467.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes