Information card for entry 2220630

Structure parameters

• Chemical name: 2-phenyl-1H-pyrazol-3(2H)-one ethanol hemisolvate
• Formula: C28 H27 N4 O2.5
• Calculated formula: C28 H27 N4 O2.5
• Title of publication: 4-[(5-Hydroxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)phenylmethyl]-5-methyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one ethanol hemisolvate
• Authors of publication: Fun, Hoong-Kun; Kia, Reza; Girish, K. S.; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o66 - o67
• a: 8.3767 ± 0.0002 Å
• b: 13.9498 ± 0.0003 Å
• c: 20.4797 ± 0.0004 Å
• α: 101.074 ± 0.001°
• β: 93.723 ± 0.001°
• γ: 93.579 ± 0.001°
• Cell volume: 2336.74 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes