Information card for entry 2232102

Structure parameters

• Chemical name: (<i>E</i>)-1-(Naphthalen-1-yl)-3-(1-phenyl-1<i>H</i>-pyrazol-4-yl)prop- 2-en-1-one
• Formula: C22 H16 N2 O
• Calculated formula: C22 H16 N2 O
• SMILES: O=C(/C=C/c1cn(nc1)c1ccccc1)c1cccc2ccccc12
• Title of publication: (<i>E</i>)-1-(Naphthalen-1-yl)-3-(1-phenyl-1<i>H</i>-pyrazol-4-yl)prop-2-en-1-one
• Authors of publication: Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Faidallah, Hassan M.; Alamry, Khalid A.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2550
• a: 5.8457 ± 0.0006 Å
• b: 10.322 ± 0.002 Å
• c: 26.626 ± 0.002 Å
• α: 90°
• β: 92.322 ± 0.009°
• γ: 90°
• Cell volume: 1605.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1008
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes