Information card for entry 1572541

Structure parameters

• Chemical name: (<i>E</i>)-1-(3,4-Dimethoxyphenyl)-3-(1,3-diphenyl-1<i>H</i>-pyrazol-4-yl)prop-2-en-1-one
• Formula: C26 H22 N2 O3
• Calculated formula: C26 H22 N2 O3
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)/C=C/c1cn(c2ccccc2)nc1c1ccccc1
• Title of publication: (E)-1-(3,4-Dimethoxyphenyl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)prop-2-en-1-one
• Authors of publication: Sung, Jiha
• Journal of publication: IUCrData
• Year of publication: 2024
• Journal volume: 9
• Journal issue: 9
• Pages of publication: x240866
• a: 9.342 ± 0.003 Å
• b: 10.524 ± 0.003 Å
• c: 11.967 ± 0.004 Å
• α: 73.831 ± 0.01°
• β: 79.643 ± 0.011°
• γ: 72.648 ± 0.01°
• Cell volume: 1072.6 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0595
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No