Information card for entry 2223700

Structure parameters

• Chemical name: (3<i>R</i>*)-Methyl 3-[(2<i>S</i>*)-4,6-dimethoxy-2-(4-methoxyphenyl)- 3-oxo-2,3-dihydro-1-benzofuran-2-yl]-2-methoxycarbonyl-3-phenylpropionate
• Formula: C29 H28 O9
• Calculated formula: C29 H28 O9
• SMILES: COc1ccc(cc1)[C@@]1(Oc2c(C1=O)c(OC)cc(c2)OC)[C@H](C(C(=O)OC)C(=O)OC)c1ccccc1.COc1ccc(cc1)[C@]1(Oc2c(C1=O)c(OC)cc(c2)OC)[C@@H](C(C(=O)OC)C(=O)OC)c1ccccc1
• Title of publication: (3<i>R</i>*)-Methyl 3-[(2<i>S</i>*)-4,6-dimethoxy-2-(4-methoxyphenyl)-3-oxo-2,3-dihydro-1-benzofuran-2-yl]-2-methoxycarbonyl-3-phenylpropionate
• Authors of publication: Wang, Xian-You; Li, Nan; Ma, Yong-Qiang; Qin, Zhao-Hai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2893
• a: 6.901 ± 0.005 Å
• b: 10.478 ± 0.005 Å
• c: 18.467 ± 0.005 Å
• α: 79.838 ± 0.005°
• β: 86.976 ± 0.005°
• γ: 77.097 ± 0.005°
• Cell volume: 1281.1 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes