Information card for entry 2005417

Structure parameters

• Chemical name: (E)-3-[2-(4-chlorophenylsulfonyl) Ethenyl]-6-chloro-4H-1-benzopyran-4-one
• Formula: C17 H10 Cl2 O4 S
• Calculated formula: C17 H10 Cl2 O4 S
• SMILES: Clc1ccc(cc1)S(=O)(=O)/C=C/c1coc2c(c1=O)cc(cc2)Cl
• 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: 6.778 ± 0.001 Å
• b: 10.451 ± 0.001 Å
• c: 11.618 ± 0.001 Å
• α: 91.34 ± 0.01°
• β: 98.88 ± 0.01°
• γ: 97.51 ± 0.01°
• Cell volume: 805.35 ± 0.16 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: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0429
• Goodness-of-fit parameter for significantly intense reflections: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No