Information card for entry 2011733

Structure parameters

• Chemical name: 4-{[(1E)-(2-Hydroxyphenyl)methylidene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro -3H-pyrazol-3-one
• Formula: C18 H17 N3 O2
• Calculated formula: C18 H17 N3 O2
• SMILES: N1(c2ccccc2)C(=O)C(=C(N1C)C)/N=C/c1c(cccc1)O
• Title of publication: 4-{[(1<i>E</i>)-(2-Hydroxyphenyl)methylidene]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one
• Authors of publication: Hökelek, Tuncer; Işıklan, Muhammed; Kılıç, Zeynel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 117 - 119
• a: 7.595 ± 0.001 Å
• b: 7.498 ± 0.001 Å
• c: 27.277 ± 0.002 Å
• α: 90°
• β: 95.332 ± 0.007°
• γ: 90°
• Cell volume: 1546.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 0.802
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes