Information card for entry 1545177

Structure parameters

• Chemical name: (2S,3S,3aS,7aR)-3-(1,3-dioxolan-2-yl)-2-phenyltetrahydro-4H,6H-spiro[furo[2,3-b]pyran-5,2'-[1,3]dioxolane]
• Formula: C18 H22 O6
• Calculated formula: C18 H22 O6
• SMILES: O1C2(OCC1)CO[C@@H]1O[C@H](c3ccccc3)[C@@H](C3OCCO3)[C@@H]1C2
• 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: 8.9615 ± 0.00009 Å
• b: 10.02283 ± 0.0001 Å
• c: 17.71277 ± 0.00019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1590.95 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.15 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: 0.0255
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0626
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No