Information card for entry 2213259

Structure parameters

• Chemical name: 1,5-Dimethyl-2-phenyl-4-[(1E)-(2-quinolyl)methylideneamino]- 1H-pyrazol-3(2H)-one
• Formula: C21 H18 N4 O
• Calculated formula: C21 H18 N4 O
• SMILES: O=C1N(N(C(=C1/N=C/c1nc2c(cc1)cccc2)C)C)c1ccccc1
• Title of publication: 1,5-Dimethyl-2-phenyl-4-[(1<i>E</i>)-(2-quinolyl)methylideneamino]-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Yi-Feng Sun; Xian-Zhong Sun; Dong-Di Zhang; Yi-Ping Cui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2178 - o2179
• a: 12.935 ± 0.003 Å
• b: 7.122 ± 0.0014 Å
• c: 20.465 ± 0.004 Å
• α: 90°
• β: 105.88 ± 0.03°
• γ: 90°
• Cell volume: 1813.3 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.096
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes