Information card for entry 2226901

Structure parameters

• Chemical name: 3-Ethyl-4-phenoxy-1-(2,2,2-trifluoroethyl)-1<i>H</i>-pyrazol-5-ol
• Formula: C13 H13 F3 N2 O2
• Calculated formula: C13 H13 F3 N2 O2
• SMILES: CCc1nn(c(c1Oc1ccccc1)O)CC(F)(F)F
• Title of publication: 3-Ethyl-4-phenoxy-1-(2,2,2-trifluoroethyl)-1<i>H</i>-pyrazol-5-ol
• Authors of publication: Shahani, Tara; Fun, Hoong-Kun; Ragavan, R. Venkat; Vijayakumar, V.; Sarveswari, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1937 - o1938
• a: 9.349 ± 0.0018 Å
• b: 14.712 ± 0.003 Å
• c: 20.319 ± 0.004 Å
• α: 90°
• β: 113.889 ± 0.008°
• γ: 90°
• Cell volume: 2555.3 ± 0.9 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: 0.0638
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes