Information card for entry 2231807

Structure parameters

• Chemical name: 4-((<i>E</i>)-{2-[<i>N</i>-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>- pyrazol-4-yl)carboximidoyl]benzylidene}amino)-1,5-dimethyl-2-phenyl- 2,3-dihydro-1<i>H</i>-pyrazol-3-one
• Formula: C30 H28 N6 O2
• Calculated formula: C30 H28 N6 O2
• SMILES: O=C1N(N(C(=C1/N=C/c1c(/C=N/C2C(=O)N(N(C=2C)C)c2ccccc2)cccc1)C)C)c1ccccc1
• Title of publication: 4-((<i>E</i>)-{2-[<i>N</i>-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)carboximidoyl]benzylidene}amino)-1,5-dimethyl-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one
• Authors of publication: Potgieter, Kim; Hosten, Eric; Gerber, Thomas; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2785 - o2786
• a: 12.6048 ± 0.0002 Å
• b: 7.3389 ± 0.0002 Å
• c: 14.3877 ± 0.0003 Å
• α: 90°
• β: 107.622 ± 0.001°
• γ: 90°
• Cell volume: 1268.48 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes