Information card for entry 2200368

Structure parameters

• Chemical name: (1S*,4S*,5R*,8R*)-8-(3,4-Dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-3,7- dioxabicyclo[3.3.0]octan-2-one
• Formula: C23 H26 O8
• Calculated formula: C23 H26 O8
• SMILES: COc1cc(cc(c1OC)OC)[C@H]1[C@H]2[C@@H](C(=O)O1)[C@@H](c1ccc(c(c1)OC)OC)OC2.COc1cc(cc(c1OC)OC)[C@@H]1[C@@H]2[C@H](C(=O)O1)[C@H](c1ccc(c(c1)OC)OC)OC2
• Title of publication: (1<i>S</i>*,4<i>S</i>*,5<i>R</i>*,8<i>R</i>*)-8-(3,4-Dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-3,7-dioxabicyclo[3.3.0]octan-2-one
• Authors of publication: Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: o514 - o515
• a: 11.839 ± 0.002 Å
• b: 8.0773 ± 0.001 Å
• c: 22.695 ± 0.004 Å
• α: 90°
• β: 91.84 ± 0.03°
• γ: 90°
• Cell volume: 2169.1 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.272
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.334
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes