Information card for entry 2228009

Structure parameters

• Chemical name: (2<i>E</i>)-3-(1,3-Benzodioxol-5-yl)-1-(3-bromo-2-thienyl)prop-2-en-1-one
• Formula: C14 H9 Br O3 S
• Calculated formula: C14 H9 Br O3 S
• SMILES: c1cc(c(C(=O)/C=C/c2ccc3c(c2)OCO3)s1)Br
• Title of publication: (2<i>E</i>)-3-(1,3-Benzodioxol-5-yl)-1-(3-bromo-2-thienyl)prop-2-en-1-one
• Authors of publication: Harrison, William T. A.; Chidan Kumar, C. S.; Yathirajan, H. S.; Ashalatha, B. V.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2477
• a: 4.0013 ± 0.0003 Å
• b: 11.0211 ± 0.0009 Å
• c: 14.6931 ± 0.0011 Å
• α: 90°
• β: 95.781 ± 0.002°
• γ: 90°
• Cell volume: 644.65 ± 0.09 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes