Information card for entry 2207367

Structure parameters

• Chemical name: 4-[(4-Hydroxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one monohydrate
• Formula: C18 H19 N3 O3
• Calculated formula: C18 H19 N3 O3
• SMILES: Oc1ccc(/C=N/C2C(=O)N(N(C=2C)C)c2ccccc2)cc1.O
• Title of publication: 4-[(4-Hydroxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one monohydrate
• Authors of publication: Jing, Zuo-Liang; Fan, Zhi; Yu, Ming; Chen, Xin; Deng, Qi-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3534 - o3535
• a: 7.393 ± 0.002 Å
• b: 8.983 ± 0.003 Å
• c: 12.823 ± 0.004 Å
• α: 77.51 ± 0.004°
• β: 82.756 ± 0.003°
• γ: 79.45 ± 0.003°
• Cell volume: 814.1 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes