Information card for entry 4021370

Structure parameters

• Chemical name: (3R,3aS,6R,6aS)-3a-methyl-3,6-diphenyl-tetrahydrofuro[3,4-c]furan-1,4-dione
• Formula: C19 H16 O4
• Calculated formula: C19 H16 O4
• SMILES: O1C(=O)[C@H]2[C@](C)(C(=O)O[C@H]2c2ccccc2)[C@H]1c1ccccc1.O1C(=O)[C@@H]2[C@@](C)(C(=O)O[C@@H]2c2ccccc2)[C@@H]1c1ccccc1
• 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: 24.918 ± 0.0007 Å
• b: 11.7246 ± 0.0004 Å
• c: 10.9364 ± 0.0003 Å
• α: 90°
• β: 101.1 ± 0.002°
• γ: 90°
• Cell volume: 3135.3 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0567
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No