Information card for entry 2226538

Structure parameters

• Chemical name: 4-{(<i>E</i>)-[2-(4-Iodobutoxy)benzylidene]amino}- 1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C22 H24 I N3 O2
• Calculated formula: C22 H24 I N3 O2
• SMILES: ICCCCOc1c(/C=N/c2c(n(n(c3ccccc3)c2=O)C)C)cccc1
• Title of publication: 4-{(<i>E</i>)-[2-(4-Iodobutoxy)benzylidene]amino}-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Asiri, Abdullah M.; Khan, Salman A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1588 - o1589
• a: 11.5235 ± 0.001 Å
• b: 16.4156 ± 0.0014 Å
• c: 11.2828 ± 0.0009 Å
• α: 90°
• β: 94.01 ± 0.002°
• γ: 90°
• Cell volume: 2129.1 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0529
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes