Information card for entry 2234569

Structure parameters

• Chemical name: 4-[(4-Benzyloxybenzylidene)amino]-1,5-dimethyl-2-phenyl- 1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C25 H23 N3 O2
• Calculated formula: C25 H23 N3 O2
• SMILES: n1(c2ccccc2)n(C)c(C)c(c1=O)/N=C/c1ccc(cc1)OCc1ccccc1
• Title of publication: 4-[(4-Benzyloxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Dutkiewicz, Grzegorz; Shetty, Divya N.; Narayana, B.; Yathirajan, H. S.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1324
• a: 19.8137 ± 0.0019 Å
• b: 6.1588 ± 0.0004 Å
• c: 18.0784 ± 0.0014 Å
• α: 90°
• β: 108.881 ± 0.009°
• γ: 90°
• Cell volume: 2087.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0728
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes