Information card for entry 2229554

Structure parameters

• Chemical name: 3-[(<i>E</i>)-3-(4-Methoxyphenyl)prop-2-enoyl]-1-(4-methylphenyl)-5- phenyl-1<i>H</i>-pyrazole-4-carbonitrile
• Formula: C27 H21 N3 O2
• Calculated formula: C27 H21 N3 O2
• SMILES: O=C(c1nn(c(c2ccccc2)c1C#N)c1ccc(cc1)C)/C=C/c1ccc(OC)cc1
• Title of publication: 3-[(<i>E</i>)-3-(4-Methoxyphenyl)prop-2-enoyl]-1-(4-methylphenyl)-5-phenyl-1<i>H</i>-pyrazole-4-carbonitrile
• Authors of publication: Abdel-Aziz, Hatem A.; Bari, Ahmed; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o694
• a: 10.9995 ± 0.0007 Å
• b: 11.0531 ± 0.0008 Å
• c: 11.4381 ± 0.0008 Å
• α: 95.113 ± 0.006°
• β: 111.582 ± 0.006°
• γ: 118.219 ± 0.007°
• Cell volume: 1079.13 ± 0.18 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: 0.0823
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes