Information card for entry 2207645

Structure parameters

• Chemical name: (E)-4-[4-(Benzyloxy)-3-ethoxybenzylideneamino]-1,5-dimethyl-2-phenyl- 1H-pyrazol-3(2H)-one
• Formula: C27 H27 N3 O3
• Calculated formula: C27 H27 N3 O3
• SMILES: O(Cc1ccccc1)c1c(OCC)cc(cc1)/C=N/C1=C(N(N(C1=O)c1ccccc1)C)C
• Title of publication: (<i>E</i>)-4-[4-(Benzyloxy)-3-ethoxybenzylideneamino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Shi, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4023 - o4024
• a: 10.043 ± 0.003 Å
• b: 24.317 ± 0.007 Å
• c: 10.199 ± 0.003 Å
• α: 90°
• β: 108.275 ± 0.005°
• γ: 90°
• Cell volume: 2365.1 ± 1.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1197
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes