Information card for entry 2229208

Structure parameters

• Chemical name: 4-Hydroxy-3-[(4-hydroxy-6-methyl-2-oxo-3,6-dihydro-2<i>H</i>-pyran-3-yl)(3- thienyl)methyl]-6-methyl-3,6-dihydro-2<i>H</i>-pyran-2-one
• Formula: C17 H14 O6 S
• Calculated formula: C17 H14 O6 S
• SMILES: Cc1cc(O)c(c(=O)o1)C(c1c(O)cc(oc1=O)C)c1cscc1
• Title of publication: 4-Hydroxy-3-[(4-hydroxy-6-methyl-2-oxo-3,6-dihydro-2<i>H</i>-pyran-3-yl)(3-thienyl)methyl]-6-methyl-3,6-dihydro-2<i>H</i>-pyran-2-one
• Authors of publication: Asad, Mohammad; Oo, Chuan-Wei; Osman, Hasnah; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o494 - o495
• a: 30.612 ± 0.0018 Å
• b: 7.9982 ± 0.0005 Å
• c: 25.654 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6281.1 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes