Information card for entry 2216845

Structure parameters

• Chemical name: 3-(4-Hydroxyphenyl)-7-(phenylsulfonyl)-4H-chromen-4-one
• Formula: C21 H14 O6 S
• Calculated formula: C21 H14 O6 S
• SMILES: c1(ccc(cc1)c1coc2c(c1=O)ccc(c2)OS(=O)(=O)c1ccccc1)O
• Title of publication: 3-(4-Hydroxyphenyl)-7-(phenylsulfonyl)-4<i>H</i>-chromen-4-one
• Authors of publication: You Peng; Ze-Yuan Deng; Shao-Jie Lang; Dong-Mei Xiong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4787 - o4787
• a: 6.1408 ± 0.0003 Å
• b: 13.0272 ± 0.0007 Å
• c: 22.7381 ± 0.0012 Å
• α: 90°
• β: 91.891 ± 0.001°
• γ: 90°
• Cell volume: 1818 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes