Information card for entry 2231434

Structure parameters

• Chemical name: 5-Hydroxy-3-phenyl-5-trifluoromethyl-4,5-dihydro-1<i>H</i>-pyrazole
• Formula: C10 H9 F3 N2 O
• Calculated formula: C10 H9 F3 N2 O
• SMILES: FC(F)(F)[C@@]1(O)NN=C(c2ccccc2)C1
• Title of publication: 5-Hydroxy-3-phenyl-5-trifluoromethyl-4,5-dihydro-1<i>H</i>-pyrazole
• Authors of publication: Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Faidallah, Hassan M.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2442
• a: 9.1 ± 0.0006 Å
• b: 5.4032 ± 0.0003 Å
• c: 10.4515 ± 0.0007 Å
• α: 90°
• β: 108.139 ± 0.007°
• γ: 90°
• Cell volume: 488.35 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0866
• 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