Information card for entry 2232322

Structure parameters

• Chemical name: 3-(4-Methoxyphenyl)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Formula: C17 H14 N2 O2
• Calculated formula: C17 H14 N2 O2
• SMILES: O=Cc1cn(nc1c1ccc(OC)cc1)c1ccccc1
• Title of publication: 3-(4-Methoxyphenyl)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Authors of publication: Prasath, R.; Bhavana, P.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2962 - o2963
• a: 9.9002 ± 0.0003 Å
• b: 17.1297 ± 0.0004 Å
• c: 17.1976 ± 0.0004 Å
• α: 80.842 ± 0.002°
• β: 89.373 ± 0.002°
• γ: 73.216 ± 0.002°
• Cell volume: 2754.77 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0466
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes