Information card for entry 2211185

Structure parameters

• Chemical name: (2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-bromophenyl)prop-2-en-1-one
• Formula: C16 H11 Br O3
• Calculated formula: C16 H11 Br O3
• SMILES: c1cc(ccc1C(=O)/C=C/c1cc2c(cc1)OCO2)Br
• Title of publication: (2<i>E</i>)-3-(1,3-Benzodioxol-5-yl)-1-(4-bromophenyl)prop-2-en-1-one
• Authors of publication: Harrison, William T. A.; Bindya, S.; Yathirajan, H. S.; Sarojini, B. K.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5293 - o5295
• a: 3.9221 ± 0.0002 Å
• b: 10.9795 ± 0.0008 Å
• c: 29.84 ± 0.002 Å
• α: 90°
• β: 90.299 ± 0.004°
• γ: 90°
• Cell volume: 1284.97 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.074
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes