Information card for entry 2233833

Structure parameters

• Chemical name: (<i>E</i>)-1-{4-[Bis(4-bromophenyl)methyl]piperazin-1-yl}- 3-(4-ethoxyphenyl)prop-2-en-1-one
• Formula: C28 H28 Br2 N2 O2
• Calculated formula: C28 H28 Br2 N2 O2
• SMILES: Brc1ccc(C(N2CCN(CC2)C(=O)/C=C/c2ccc(OCC)cc2)c2ccc(Br)cc2)cc1
• Title of publication: (<i>E</i>)-1-{4-[Bis(4-bromophenyl)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: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o604
• a: 10.423 ± 0.002 Å
• b: 10.903 ± 0.002 Å
• c: 12.824 ± 0.003 Å
• α: 74.29 ± 0.03°
• β: 73.56 ± 0.03°
• γ: 71.59 ± 0.03°
• Cell volume: 1299.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1548
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1565
• 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