Information card for entry 2213230

Structure parameters

• Chemical name: 3-(1,3-Benzodioxol-5-yl)-2-bromo-1-(2,4-dichloro-5-fluorophenyl)prop-2-en-1-one
• Formula: C16 H8 Br Cl2 F O3
• Calculated formula: C16 H8 Br Cl2 F O3
• SMILES: Br\C(=C/c1cc2c(OCO2)cc1)C(=O)c1c(Cl)cc(Cl)c(c1)F
• Title of publication: 3-(1,3-Benzodioxol-5-yl)-2-bromo-1-(2,4-dichloro-5-fluorophenyl)prop-2-en-1-one
• Authors of publication: V. Dhanasekaran; D. Gayathri; D. Velmurugan; K. Ravikumar; M. S. Karthikeyan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2491 - o2492
• a: 9.9442 ± 0.0006 Å
• b: 13.9545 ± 0.0009 Å
• c: 11.0593 ± 0.0007 Å
• α: 90°
• β: 91.13 ± 0.001°
• γ: 90°
• Cell volume: 1534.36 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0387
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes