Information card for entry 4022330

Structure parameters

• Chemical name: (1S,1'S,2R,2'R,4S,4'S,5R,5'R)-4,4'-bis[2-methyl-3,6-dioxabicyclo[3.2.1] octan-7-one]
• Formula: C14 H18 O6
• Calculated formula: C14 H18 O6
• SMILES: [C@H]1(O[C@H](C)[C@@H]2C[C@H]1OC2=O)[C@@H]1O[C@H](C)[C@@H]2C[C@H]1OC2=O
• Title of publication: C2-Symmetric Enantiopure Ethanotethered Bis(α,β-butenolides) as Templates for Asymmetric Synthesis. Application to the Synthesis of (+)-Grandisol
• Authors of publication: Pedro de March; Marta Figueredo; Josep Font; Javier Raya; Ángel Álvarez-Larena; Juan F. Piniella
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 2437 - 2447
• a: 6.3172 ± 0.0006 Å
• b: 13.184 ± 0.002 Å
• c: 16.313 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1358.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No