Information card for entry 2312859

Structure parameters

• Chemical name: (<i>E</i>)-3-<i>tert</i>-Butyl-<i>N</i>-[(2-nitrophenyl)methylidene]-1-phenyl-1<i>H</i>-pyrazol-5-amine
• Formula: C20 H20 N4 O2
• Calculated formula: C20 H20 N4 O2
• SMILES: O=N(=O)c1ccccc1/C=N/c1n(nc(c1)C(C)(C)C)c1ccccc1
• Title of publication: Synthesis and crystal structure of (E)-3-tert-butyl-N-[(2-nitrophenyl)methylidene]-1-phenyl-1H-pyrazol-5-amine: a coplanar Schiff base with enhanced π-stacking interactions.
• Authors of publication: Cuenú-Cabezas, Fernando; Bernal, Mayra C Diaz; Castaño, Jovanny A Gómez
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 6
• a: 32.429 ± 0.002 Å
• b: 5.75 ± 0.0003 Å
• c: 19.4935 ± 0.0012 Å
• α: 90°
• β: 105.11 ± 0.006°
• γ: 90°
• Cell volume: 3509.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes