Information card for entry 2232719

Structure parameters

• Chemical name: (<i>E</i>)-1-{4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl}-3-(4- ethoxyphenyl)prop-2-en-1-one
• Formula: C28 H28 F2 N2 O2
• Calculated formula: C28 H28 F2 N2 O2
• SMILES: N1(C(c2ccc(F)cc2)c2ccc(F)cc2)CCN(CC1)C(=O)/C=C/c1ccc(OCC)cc1
• Title of publication: (<i>E</i>)-1-{4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl}-3-(4-ethoxyphenyl)prop-2-en-1-one
• Authors of publication: Zhong, Yan; Zhang, XiaoPing; Wu, Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3342
• a: 10.227 ± 0.002 Å
• b: 11.897 ± 0.002 Å
• c: 20.149 ± 0.004 Å
• α: 90°
• β: 100.04 ± 0.03°
• γ: 90°
• Cell volume: 2414 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1164
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes