Information card for entry 2230129

Structure parameters

• Chemical name: 4-Hydroxy-3-[(4-hydroxy-2-oxo-2<i>H</i>-3-chromenyl)(3-thienyl)methyl]-2<i>H</i>-chromen-2-one
• Formula: C23 H14 O6 S
• Calculated formula: C23 H14 O6 S
• SMILES: O=c1oc2ccccc2c(c1C(c1c(=O)oc2c(c1O)cccc2)c1cscc1)O
• Title of publication: 4-Hydroxy-3-[(4-hydroxy-2-oxo-2<i>H</i>-3-chromenyl)(3-thienyl)methyl]-2<i>H</i>-chromen-2-one
• Authors of publication: Asad, Mohammad; Oo, Chuan-Wei; Osman, Hasnah; Rosli, Mohd Mustaqim; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1037 - o1038
• a: 7.8225 ± 0.0002 Å
• b: 8.9426 ± 0.0002 Å
• c: 27.1317 ± 0.0006 Å
• α: 90°
• β: 100.679 ± 0.001°
• γ: 90°
• Cell volume: 1865.09 ± 0.08 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 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 all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes