Information card for entry 2020316

Structure parameters

• Common name: pyrazoxyfen
• Chemical name: 2-{[4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-1<i>H</i>-pyrazol-5-yl]oxy}-1-phenylethan-1-one
• Formula: C20 H16 Cl2 N2 O3
• Calculated formula: C20 H16 Cl2 N2 O3
• SMILES: Clc1cc(Cl)c(cc1)C(=O)c1c(OCC(=O)c2ccccc2)n(nc1C)C
• Title of publication: Crystal structure of pyrazoxyfen
• Authors of publication: Kwon, Eunjin; Kim, Jineun; Kang, Gihaeng; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1033
• a: 7.827 ± 0.003 Å
• b: 15.534 ± 0.005 Å
• c: 15.886 ± 0.006 Å
• α: 88.82 ± 0.02°
• β: 89.093 ± 0.018°
• γ: 77.266 ± 0.018°
• Cell volume: 1883.5 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes