Information card for entry 2226873

Structure parameters

• Chemical name: 4-[(1-Hydroxy-2-naphthyl)methyleneamino]-1,5-dimethyl-2-phenyl- 1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C22 H19 N3 O2
• Calculated formula: C22 H19 N3 O2
• SMILES: Oc1c(/C=N/C2C(=O)N(N(C=2C)C)c2ccccc2)ccc2c1cccc2
• Title of publication: 4-[(1-Hydroxy-2-naphthyl)methyleneamino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Liang, Qiang; Wang, Qian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1968 - o1969
• a: 8.0636 ± 0.0007 Å
• b: 7.4407 ± 0.0006 Å
• c: 30.169 ± 0.003 Å
• α: 90°
• β: 94.329 ± 0.002°
• γ: 90°
• Cell volume: 1804.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1062
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes