Information card for entry 2232713

Structure parameters

• Chemical name: (<i>E</i>)-1-(4-Benzhydrylpiperazin-1-yl)-3-(2-ethoxyphenyl)prop-2-en-1-one
• Formula: C28 H30 N2 O2
• Calculated formula: C28 H30 N2 O2
• SMILES: O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)/C=C/c1ccccc1OCC
• Title of publication: (<i>E</i>)-1-(4-Benzhydrylpiperazin-1-yl)-3-(2-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: o3200
• a: 11.858 ± 0.002 Å
• b: 12.786 ± 0.003 Å
• c: 16.044 ± 0.003 Å
• α: 90°
• β: 94.63 ± 0.03°
• γ: 90°
• Cell volume: 2424.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1698
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes