Information card for entry 2209863

Structure parameters

• Chemical name: {(E)-2-[2-(2,3-Dimethyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-4- yliminomethyl)phenoxy]acetic acid monohydrate
• Formula: C20 H21 N3 O5
• Calculated formula: C20 H21 N3 O5
• SMILES: O=C1N(N(C(=C1/N=C/c1c(OCC(=O)O)cccc1)C)C)c1ccccc1.O
• Title of publication: (<i>E</i>)-2-[2-(2,3-Dimethyl-5-oxo-1-phenyl-2,5-dihydro-1<i>H</i>-pyrazol-4-yliminomethyl)phenoxy]acetic acid monohydrate
• Authors of publication: Hu, Rong-Hua; Fang, Xiao-Niu; Sui, Yan; Luo, Qiu-Yan; Zou, Meng-Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3558 - o3560
• a: 18.0213 ± 0.0015 Å
• b: 6.8755 ± 0.0006 Å
• c: 30.352 ± 0.003 Å
• α: 90°
• β: 94.518 ± 0.002°
• γ: 90°
• Cell volume: 3749.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1236
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes