Information card for entry 7151256

Structure parameters

• Chemical name: 3,4-Dicarbomethoxy-2,5-di-(4Â-acetoxy-3Â'-methoxy phenyl)-2,3,4,5- tetrahydrofuran
• Formula: C26 H28 O11
• Calculated formula: C26 H28 O11
• SMILES: O=C(Oc1c(OC)cc(cc1)[C@@H]1O[C@@H]([C@@H]([C@H]1C(=O)OC)C(=O)OC)c1cc(OC)c(OC(=O)C)cc1)C.O=C(Oc1c(OC)cc(cc1)[C@H]1O[C@H]([C@H]([C@@H]1C(=O)OC)C(=O)OC)c1cc(OC)c(OC(=O)C)cc1)C
• Title of publication: Synthesis and identification of 2,5-bis-(4-hydroxy-3-methoxyphenyl)-tetrahydrofuran-3,4-dicarboxylic acid, an unanticipated ferulate 8-8-coupling product acylating cereal plant cell walls.
• Authors of publication: Schatz, Paul F.; Ralph, John; Lu, Fachuang; Guzei, Ilia A.; Bunzel, Mirko
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 14
• Pages of publication: 2801 - 2806
• a: 7.3722 ± 0.0006 Å
• b: 25.899 ± 0.002 Å
• c: 26.76 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5109.4 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No