Information card for entry 2019648

Structure parameters

• Chemical name: 3-Methyl-4-[(<i>Z</i>)-2-(4-methylphenyl)hydrazin-1-ylidene]-1-(3-nitrophenyl)-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Formula: C17 H15 N5 O3
• Calculated formula: C17 H15 N5 O3
• SMILES: O=C1N(N=C(C\1=N\Nc1ccc(cc1)C)C)c1cccc(c1)N(=O)=O
• Title of publication: On substituted pyrazole derivatives. I. 3-Methyl-4-[(Z)-2-(4-methylphenyl)hydrazin-1-ylidene]-1-(3-nitrophenyl)-1H-pyrazol-5(4H)-one and 3-methyl-4-[(Z)-2-(4-methylphenyl)hydrazin-1-ylidene]-1-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5(4H)-one
• Authors of publication: Alvarez-Thon, Luis; Bustos, Carlos; Molins, Elies; Garland, Maria Teresa; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• a: 16.474 ± 0.004 Å
• b: 13.189 ± 0.003 Å
• c: 15.113 ± 0.004 Å
• α: 90°
• β: 98.031 ± 0.004°
• γ: 90°
• Cell volume: 3251.5 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes