Information card for entry 2005090

Structure parameters

• Formula: C17 H12 O4 S
• Calculated formula: C17 H12 O4 S
• SMILES: O=c1c(coc2c1cccc2)/C=C/S(=O)(=O)c1ccccc1
• Title of publication: 3-[(2-Phenylsulfonyl)ethenyl]-4<i>H</i>-1-benzopyran-4-one
• Authors of publication: Chen, Y.-S.; Khan, M.; Rao, S. N.; Krishnaiah, M.; Raju, K. V. N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1847 - 1849
• a: 12.062 ± 0.005 Å
• b: 11.652 ± 0.004 Å
• c: 10.304 ± 0.004 Å
• α: 90°
• β: 94.13 ± 0.03°
• γ: 90°
• Cell volume: 1444.4 ± 1 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.042
• Goodness-of-fit parameter for significantly intense reflections: 1.78
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No