Information card for entry 4021369

Structure parameters

• Chemical name: (1R,3aS,4R,6aR)-1,4-bis(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-ol
• Formula: C22 H26 O7
• Calculated formula: C22 H26 O7
• SMILES: O[C@@]12[C@H](OC[C@@H]1[C@@H](OC2)c1cc(OC)c(OC)cc1)c1cc(c(OC)cc1)OC.O[C@]12[C@@H](OC[C@H]1[C@H](OC2)c1cc(OC)c(OC)cc1)c1cc(c(OC)cc1)OC
• Title of publication: General Strategy for Stereoselective Synthesis of 1-Substituted Exo,Endo-2,6-Diaryl-3,7-dioxabicyclo[3.3.0]octanes: Total Synthesis of (±)-Gmelinol
• Authors of publication: Manat Pohmakotr; Attapol Pinsa; Tipwan Mophuang; Patoomratana Tuchinda; Samran Prabpai; Palangpon Kongsaeree; Vichai Reutrakul
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 386 - 389
• a: 31.737 ± 0.002 Å
• b: 7.5162 ± 0.0007 Å
• c: 8.4847 ± 0.0005 Å
• α: 90°
• β: 92.053 ± 0.005°
• γ: 90°
• Cell volume: 2022.7 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No