Information card for entry 2204636

Structure parameters

• Chemical name: 1,5-Dimethyl-4-[(4-nitrobenzylidene)amino]-2-phenyl-2,3-dihydro-1<i>H</i>- pyrazol-3-one
• Formula: C18 H16 N4 O3
• Calculated formula: C18 H16 N4 O3
• SMILES: N1(N(C(=C(/N=C/c2ccc(N(=O)=O)cc2)C1=O)C)C)c1ccccc1
• Title of publication: 1,5-Dimethyl-4-[(4-nitrobenzylidene)amino]-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one
• Authors of publication: Li, Zong-Xiao; Zhang, Xin-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2199 - o2200
• a: 7.003 ± 0.002 Å
• b: 9.537 ± 0.004 Å
• c: 12.54 ± 0.003 Å
• α: 100.397 ± 0.0015°
• β: 98.808 ± 0.0015°
• γ: 94.549 ± 0.0015°
• Cell volume: 809.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2324
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.2322
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes