Information card for entry 2229071

Structure parameters

• Chemical name: 5-Ethyl-2-(4-fluorophenyl)-4-phenoxy-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C17 H15 F N2 O2
• Calculated formula: C17 H15 F N2 O2
• SMILES: Fc1ccc(n2[nH]c(c(Oc3ccccc3)c2=O)CC)cc1
• Title of publication: 5-Ethyl-2-(4-fluorophenyl)-4-phenoxy-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Shahani, Tara; Fun, Hoong-Kun; Ragavan, R. Venkat; Vijayakumar, V.; Venkatesh, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o475
• a: 15.332 ± 0.002 Å
• b: 8.6833 ± 0.0014 Å
• c: 11.6066 ± 0.0019 Å
• α: 90°
• β: 109.916 ± 0.003°
• γ: 90°
• Cell volume: 1452.8 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0614
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes