Information card for entry 2220599

Structure parameters

• Chemical name: (<i>E</i>)-1-(4-Bromophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• Formula: C18 H17 Br O4
• Calculated formula: C18 H17 Br O4
• SMILES: Brc1ccc(cc1)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
• Title of publication: (<i>E</i>)-1-(4-Bromophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Suwunwong, Thitipone; Chantrapromma, Suchada; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o120
• a: 26.6517 ± 0.0003 Å
• b: 26.6517 ± 0.0003 Å
• c: 4.4238 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3142.28 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes