Information card for entry 2205181

Structure parameters

• Chemical name: 1,5-Dimethyl-2-phenyl-4-[(E,E)-3-phenylprop-2-enylideneamino]- 1H-pyrazol-3(2H)-one
• Formula: C20 H19 N3 O
• Calculated formula: C20 H19 N3 O
• SMILES: N1(N(C(=C(/N=C/C=C/c2ccccc2)C1=O)C)C)c1ccccc1
• Title of publication: 1,5-Dimethyl-2-phenyl-4-[(<i>E,E</i>)-3-phenylprop-2-enylideneamino]-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Li, Zong-Xiao; Zhang, Xin-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o375 - o377
• a: 13.48 ± 0.003 Å
• b: 9.796 ± 0.002 Å
• c: 13.757 ± 0.003 Å
• α: 90°
• β: 97.556 ± 0.003°
• γ: 90°
• Cell volume: 1800.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes