Information card for entry 2005418

Structure parameters

• Chemical name: (E)-3-[2-(4-Bromophenylsulfonyl) ethenyl]-6-bromo-4H-1-benzopyran-4- one
• Formula: C17 H10 Br2 O4 S
• Calculated formula: C17 H10 Br2 O4 S
• SMILES: Brc1ccc(cc1)S(=O)(=O)/C=C/c1coc2c(c1=O)cc(cc2)Br
• Title of publication: (<i>E</i>)-6-Chloro-3-[2-(4-chlorophenylsulfonyl)ethenyl]-4-chromanone, (<i>E</i>)-6-Bromo-3-[2-(4-bromophenylsulfonyl)ethenyl]-4-chromanone and (<i>E</i>)-3-[2-(4-Chlorophenylsulfonyl)ethenyl]-6-methoxy-4-chromanone
• Authors of publication: Raju, K. V. N.; Krishnaiah, M.; Chen, Y.-S.; Rao, S. N.; Holt, E. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2212 - 2215
• a: 6.761 ± 0.001 Å
• b: 10.719 ± 0.001 Å
• c: 11.744 ± 0.001 Å
• α: 91.2 ± 0.01°
• β: 99.1 ± 0.01°
• γ: 97.71 ± 0.01°
• Cell volume: 832.02 ± 0.17 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0484
• Goodness-of-fit parameter for significantly intense reflections: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No