Information card for entry 2005419

Structure parameters

• Chemical name: (E)-3-[2-(4-chlorophenylsulfonyl) ethenyl]-6-methoxy-4H-1-benzopyran-4- one
• Formula: C18 H13 Cl O5 S
• Calculated formula: C18 H13 Cl O5 S
• SMILES: Clc1ccc(S(=O)(=O)/C=C/c2coc3c(c2=O)cc(OC)cc3)cc1
• 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: 39.053 ± 0.013 Å
• b: 6.7 ± 0.002 Å
• c: 13.471 ± 0.005 Å
• α: 90°
• β: 106.62 ± 0.03°
• γ: 90°
• Cell volume: 3378 ± 2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1612
• 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