Information card for entry 2210481

Structure parameters

• Chemical name: 4-[(E)-4-(2-{4-[(E)-(1,5-Dimethyl-3-oxo-2-phenyl-2,3- dihydro-1H-pyrazol-4-yl)iminomethyl]phenoxy}ethoxy)benzylideneamino]- 1,5-dimethyl-1-phenyl-1H-dihydropyrazol-3(2H)-one
• Formula: C38 H36 N6 O4
• Calculated formula: C38 H36 N6 O4
• SMILES: CC1=C(/N=C/c2ccc(cc2)OCCOc2ccc(cc2)/C=N/C2=C(C)N(N(C2=O)c2ccccc2)C)C(=O)N(N1C)c1ccccc1
• Title of publication: 4-[(<i>E</i>)-4-(2-{4-[(<i>E</i>)-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)iminomethyl]phenoxy}ethoxy)benzylideneamino]-1,5-dimethyl-1-phenyl-1<i>H</i>-dihydropyrazol-3(2<i>H</i>)-one
• Authors of publication: Diao, Chun-Hua; Fan, Zhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4594 - o4595
• a: 13.199 ± 0.005 Å
• b: 6.802 ± 0.003 Å
• c: 18.841 ± 0.007 Å
• α: 90°
• β: 102.315 ± 0.007°
• γ: 90°
• Cell volume: 1652.6 ± 1.1 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: 0.0986
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes