Information card for entry 2234145

Structure parameters

• Chemical name: 4-[(<i>Z</i>)-(<i>n</i>-Butylamino)(phenyl)methylidene]-3-methyl- 1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Formula: C21 H23 N3 O
• Calculated formula: C21 H23 N3 O
• SMILES: c1(ccccc1)N1C(=O)/C(C(=N1)C)=C(\NCCCC)c1ccccc1
• Title of publication: 4-[(<i>Z</i>)-(<i>n</i>-Butylamino)(phenyl)methylidene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Authors of publication: Wang, Hai-Wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o969
• a: 9.5215 ± 0.0009 Å
• b: 14.7867 ± 0.0014 Å
• c: 12.8055 ± 0.0012 Å
• α: 90°
• β: 100.645 ± 0.002°
• γ: 90°
• Cell volume: 1771.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes