Information card for entry 2235056

Structure parameters

• Chemical name: (<i>E</i>)-3-(2-Ethoxyphenyl)-1-{4-[(2-fluorophenyl)(4- fluorophenyl)methyl]piperazin-1-yl}prop-2-en-1-one
• Formula: C28 H28 F2 N2 O2
• Calculated formula: C28 H28 F2 N2 O2
• SMILES: O=C(N1CCN([C@H](c2ccccc2F)c2ccc(F)cc2)CC1)/C=C/c1ccccc1OCC
• Title of publication: (<i>E</i>)-3-(2-Ethoxyphenyl)-1-{4-[(2-fluorophenyl)(4-fluorophenyl)methyl]piperazin-1-yl}prop-2-en-1-one
• Authors of publication: Zhong, Yan; Wu, Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1975
• a: 8.855 ± 0.0018 Å
• b: 12.827 ± 0.003 Å
• c: 22.432 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2547.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1271
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes