Information card for entry 2203564

Structure parameters

• Chemical name: {2-[(1,5-Dimethyl-2-phenyl-3-oxo-2,3-dihydro-1H-pyrazol-4- ylimino)methyl]phenoxy}acetic acid‒methanol (2/1)
• Formula: C20.5 H21 N3 O4.5
• Calculated formula: C20.5 H21 N3 O4.5
• SMILES: O(c1c(cccc1)/C=N/c1c(n(n(c1=O)c1ccccc1)C)C)CC(=O)O.OC
• Title of publication: {2-[(1,5-Dimethyl-2-phenyl-3-oxo-2,3-dihydro-1<i>H</i>-pyrazol-4-ylimino)methyl]phenoxy}acetic acid methanol hemisolvate
• Authors of publication: You, Zhong-Lu; Zhu, Hai-Liang; Liu, Wei-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o801 - o803
• a: 11.264 ± 0.002 Å
• b: 12.324 ± 0.003 Å
• c: 16.137 ± 0.003 Å
• α: 98.05 ± 0.03°
• β: 110.25 ± 0.03°
• γ: 107.55 ± 0.03°
• Cell volume: 1927.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.186
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No