Information card for entry 2006372

Structure parameters

• Chemical name: (2S,3R,4R) and (2R,3S,4S)-dimethyl-2-(3,4,5-trimethoxyphenyl) tetrahydrofuran-3,4-dicarboxylate ((Ia))
• Formula: C17 H22 O8
• Calculated formula: C17 H22 O8
• SMILES: O1[C@H]([C@H]([C@@H](C1)C(=O)OC)C(=O)OC)c1cc(OC)c(OC)c(OC)c1.O1[C@@H]([C@@H]([C@H](C1)C(=O)OC)C(=O)OC)c1cc(OC)c(OC)c(OC)c1
• Title of publication: Two Pairs of Stereoisomers of Dimethyl 2-(3,4,5-Trimethoxyphenyl)tetrahydrofuran-3,4-dicarboxylate
• Authors of publication: Yang, Qing-chuan; Song, Yi-qiu; Tang, You-qi; Pei, Wei-wei; Li, Shao-hu; Ye, Xiu-lin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 1133 - 1136
• a: 13.339 ± 0.003 Å
• b: 10.605 ± 0.003 Å
• c: 13.052 ± 0.005 Å
• α: 90°
• β: 108.78 ± 0.02°
• γ: 90°
• Cell volume: 1748 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0977
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections: 0.1898
• Weighted residual factors for significantly intense reflections: 0.1402
• Goodness-of-fit parameter for all reflections: 0.996
• Goodness-of-fit parameter for significantly intense reflections: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No