Information card for entry 2210892

Structure parameters

• Chemical name: 4-{[(1E)-(5-Chloro-2-hydroxyphenyl)methylene]amino}-1,5-dimethyl- 2-phenyl-3H-pyrazol-3(2H)-one
• Formula: C18 H16 Cl N3 O2
• Calculated formula: C18 H16 Cl N3 O2
• SMILES: Clc1cc(c(O)cc1)/C=N/C1C(=O)N(N(C=1C)C)c1ccccc1
• Title of publication: 4-{[(1<i>E</i>)-(5-Chloro-2-hydroxyphenyl)methylene]amino}-1,5-dimethyl-2-phenyl-3<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Ding-Ben Chen; Ling Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4853 - o4854
• a: 11.967 ± 0.007 Å
• b: 7.041 ± 0.004 Å
• c: 20.947 ± 0.01 Å
• α: 90°
• β: 109.34 ± 0.03°
• γ: 90°
• Cell volume: 1665.4 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1171
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes