Information card for entry 2022762

Structure parameters

• Chemical name: (<i>E</i>)-4-[(4-Fluorobenzylidene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C18 H16 F N3 O
• Calculated formula: C18 H16 F N3 O
• SMILES: Fc1ccc(/C=N/C2C(=O)N(N(C=2C)C)c2ccccc2)cc1
• Title of publication: Syntheses, crystal structures, Hirshfeld surface analyses and energy frameworks of two 4-amino-anti-pyrine Schiff base compounds: (<i>E</i>)-4-{[4-(di-ethyl-amino)-benzyl-idene]amino}-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one and (<i>E</i>)-4-[(4-fluoro-benzyl-idene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one.
• Authors of publication: Shankar, M. G.; Kumaravel, R.; Subashini, A.; Ramamurthi, K.; Kučeráková, Monika; Dušek, Michal; Stoeckli-Evans, Helen
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 6
• Pages of publication: 538 - 544
• a: 6.7886 ± 0.0013 Å
• b: 16.6007 ± 0.0003 Å
• c: 26.9563 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3037.9 ± 0.6 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes