Information card for entry 2214517

Structure parameters

• Chemical name: (4E)-1,5-Dimethyl-4-[(5-nitrofuran-2-yl)methyleneamino]-2-phenyl-1H-pyrazol- 3(2H)-one
• Formula: C16 H14 N4 O4
• Calculated formula: C16 H14 N4 O4
• SMILES: O=N(=O)c1oc(cc1)/C=N/C1=C(N(N(C1=O)c1ccccc1)C)C
• Title of publication: (4<i>E</i>)-1,5-Dimethyl-4-[(5-nitrofuran-2-yl)methyleneamino]-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Jing, Zuo-Liang; Yu, Ming; Shen, Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3541 - o3541
• a: 7.0722 ± 0.0014 Å
• b: 7.8143 ± 0.0016 Å
• c: 27.917 ± 0.006 Å
• α: 90°
• β: 91.75 ± 0.03°
• γ: 90°
• Cell volume: 1542.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes