Information card for entry 2209278

Structure parameters

• Chemical name: (E)-4-[4-(4-Chlorobenzyloxy)benzylideneamino]-1,5-dimethyl-2-phenyl- 1H-pyrazol-3(2H)-one
• Formula: C25 H22 Cl N3 O2
• Calculated formula: C25 H22 Cl N3 O2
• SMILES: Clc1ccc(cc1)COc1ccc(cc1)/C=N/C1=C(N(N(C1=O)c1ccccc1)C)C
• Title of publication: (<i>E</i>)-4-[4-(4-Chlorobenzyloxy)benzylideneamino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Hu, Tuo-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2270 - o2271
• a: 17.038 ± 0.006 Å
• b: 6.916 ± 0.002 Å
• c: 19.16 ± 0.006 Å
• α: 90°
• β: 99.597 ± 0.006°
• γ: 90°
• Cell volume: 2226.1 ± 1.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.1187
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes