Information card for entry 2220082

Structure parameters

• Chemical name: (<i>E</i>)-1-(1,3-Benzodioxol-5-yl)-3-(3-bromophenyl)prop-2-en-1-one
• Formula: C16 H11 Br O3
• Calculated formula: C16 H11 Br O3
• SMILES: Brc1cc(ccc1)/C=C/C(=O)c1cc2OCOc2cc1
• Title of publication: (<i>E</i>)-1-(1,3-Benzodioxol-5-yl)-3-(3-bromophenyl)prop-2-en-1-one
• Authors of publication: Li, Hongqi; Sreevidya, T. V.; Narayana, B.; Sarojini, B. K.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2387
• a: 14.237 ± 0.003 Å
• b: 8.1811 ± 0.0017 Å
• c: 11.717 ± 0.002 Å
• α: 90°
• β: 100.658 ± 0.003°
• γ: 90°
• Cell volume: 1341.2 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes