Information card for entry 2207032

Structure parameters

• Chemical name: (2RS,3SR)-Diethyl 2,3-bis(3,4,5-trimethoxybenzoyl)succinate
• Formula: C28 H34 O12
• Calculated formula: C28 H34 O12
• SMILES: COc1cc(cc(c1OC)OC)C(=O)[C@@H](C(=O)OCC)[C@@H](C(=O)OCC)C(=O)c1cc(c(c(c1)OC)OC)OC
• Title of publication: (2<i>RS</i>,3<i>SR</i>)-Diethyl 2,3-bis(3,4,5-trimethoxybenzoyl)succinate
• Authors of publication: Meng, Xiang-Gao; Wu, An-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3117 - o3118
• a: 14.873 ± 0.0014 Å
• b: 7.9521 ± 0.0008 Å
• c: 23.763 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2810.5 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 3
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes