Information card for entry 2226265

Structure parameters

• Chemical name: (2<i>E</i>)-1-(1,3-Benzodioxol-5-yl)-3-(2-bromophenyl)prop-2-en-1-one
• Formula: C16 H11 Br O3
• Calculated formula: C16 H11 Br O3
• SMILES: Brc1ccccc1/C=C/C(=O)c1ccc2OCOc2c1
• Title of publication: (2<i>E</i>)-1-(1,3-Benzodioxol-5-yl)-3-(2-bromophenyl)prop-2-en-1-one
• Authors of publication: Li, Hongqi; Rathore, R. S.; Prakash Kamath, K.; Yathirajan, H. S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1289 - o1290
• a: 5.0434 ± 0.0002 Å
• b: 12.9354 ± 0.0004 Å
• c: 20.8916 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1362.93 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes