Information card for entry 2221159

Structure parameters

• Chemical name: 2-[3-(4-Methoxyphenyl)-1-phenyl-1<i>H</i>-pyrazol-5-yl]phenol
• Formula: C22 H18 N2 O2
• Calculated formula: C22 H18 N2 O2
• SMILES: O(c1ccc(c2nn(c(c2)c2c(O)cccc2)c2ccccc2)cc1)C
• Title of publication: 2-[3-(4-Methoxyphenyl)-1-phenyl-1<i>H</i>-pyrazol-5-yl]phenol
• Authors of publication: Kausar, Rukhsana; Badshah, Amir; Zia ul Haq, Muhammad; Hasan, Aurangzeb; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o589
• a: 9.588 ± 0.0005 Å
• b: 13.7397 ± 0.0008 Å
• c: 14.2771 ± 0.0007 Å
• α: 90°
• β: 109.34 ± 0.004°
• γ: 90°
• Cell volume: 1774.68 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0411
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes