Information card for entry 1545176

Structure parameters

• Chemical name: (2R,3S,3aR,7aS)-5-Oxo-2-pentylhexahydro-4H-furo[2,3-b]pyran-3-carbaldehyde
• Formula: C13 H20 O4
• Calculated formula: C13 H20 O4
• SMILES: O=C1C[C@@H]2[C@@H]([C@H](O[C@@H]2OC1)CCCCC)C=O
• Title of publication: Racemic hemiacetals as oxygen-centered pronucleophiles triggering cascade 1,4-addition/Michael reaction through dynamic kinetic resolution under iminium catalysis. Development and mechanistic insights.
• Authors of publication: Orue, Ane; Uria, Uxue; Roca-López, David; Delso, Ignacio; Reyes, Efraím; Carrillo, Luisa; Merino, Pedro; Vicario, Jose L.
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 2904 - 2913
• a: 5.5604 ± 0.0001 Å
• b: 6.6895 ± 0.0001 Å
• c: 33.0826 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1230.55 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0327
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No