Information card for entry 2231945

Structure parameters

• Chemical name: 3-Methyl-5-phenoxy-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Formula: C17 H14 N2 O2
• Calculated formula: C17 H14 N2 O2
• SMILES: O(c1n(nc(c1C=O)C)c1ccccc1)c1ccccc1
• Title of publication: 3-Methyl-5-phenoxy-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Authors of publication: Shahani, Tara; Fun, Hoong-Kun; Shetty, Shobhitha; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2646
• a: 8.6207 ± 0.0001 Å
• b: 7.1695 ± 0.0001 Å
• c: 22.9228 ± 0.0003 Å
• α: 90°
• β: 99.168 ± 0.001°
• γ: 90°
• Cell volume: 1398.67 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0611
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes