Information card for entry 2219500

Structure parameters

• Common name: 3-(4-Methylphenyl)-1-[(E)-1-(4-methylphenyl)-3-oxo-1-propenyl]-1H-pyrazole -4-carbaldehyde
• Chemical name: 1-[(<i>E</i>)-2-Formyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole- 4-carbaldehyde
• Formula: C21 H18 N2 O2
• Calculated formula: C21 H18 N2 O2
• SMILES: O=C/C=C(/n1nc(c(c1)C=O)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: 1-[(<i>E</i>)-2-Formyl-1-(4-methylphenyl)ethenyl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde
• Authors of publication: Ramesh, P.; Subbiahpandi, A.; Manikannan, Ramaiyan; Muthusubramanian, S.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1889
• a: 10.2914 ± 0.0004 Å
• b: 15.3618 ± 0.0005 Å
• c: 11.0271 ± 0.0004 Å
• α: 90°
• β: 98.778 ± 0.001°
• γ: 90°
• Cell volume: 1722.9 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes