Information card for entry 1559490

Structure parameters

• Common name: threo-1-(4-Acetoxy-3,5-dimethoxyphenyl)-2-{2,6-dimethoxy-4- [(E)-propenyl]phenoxy}propyl Acetate
• Formula: C26 H32 O9
• Calculated formula: C26 H32 O9
• SMILES: O([C@@H]([C@H](OC(=O)C)c1cc(OC)c(OC(=O)C)c(OC)c1)C)c1c(OC)cc(cc1OC)/C=C/C.O([C@H]([C@@H](OC(=O)C)c1cc(OC)c(OC(=O)C)c(OC)c1)C)c1c(OC)cc(cc1OC)/C=C/C
• Title of publication: Stereochemistry of 1-Arylpropane-1,2-diol 2-Aryl Ethers. X-Ray Structures of the Diastereomers of 1-(4-Acetoxy-3,5-dimethoxyphenyl)-2-{2,6-dimethoxy-4- [(E)-propenyl]phenoxy}propyl Acetate
• Authors of publication: Wallis, Adrian F. A.; Lundquist, Knut; Stomberg, Rolf
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1991
• Journal volume: 45
• Pages of publication: 508 - 516
• a: 8.446 ± 0.004 Å
• b: 32.903 ± 0.003 Å
• c: 9.671 ± 0.002 Å
• α: 90°
• β: 106.44 ± 0.02°
• γ: 90°
• Cell volume: 2577.7 ± 1.4 ų
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.57
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No