Information card for entry 4122316

Structure parameters

• Chemical name: 2-[(3S,5R)-3-(4-Methoxyphenyl)-1-oxospiro[4.5]decan-7- ylidene]malononitrile
• Formula: C20 H20 N2 O2
• Calculated formula: C20 H20 N2 O2
• SMILES: O(c1ccc(cc1)[C@H]1C[C@@]2(C(=O)C1)CC(=C(C#N)C#N)CCC2)C
• Title of publication: Exploring the vinylogous reactivity of cyclohexenylidene malononitriles: switchable regioselectivity in the organocatalytic asymmetric addition to enals giving highly enantioenriched carbabicyclic structures.
• Authors of publication: Dell'Amico, Luca; Rassu, Gloria; Zambrano, Vincenzo; Sartori, Andrea; Curti, Claudio; Battistini, Lucia; Pelosi, Giorgio; Casiraghi, Giovanni; Zanardi, Franca
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 31
• Pages of publication: 11107 - 11114
• a: 6.843 ± 0.001 Å
• b: 7.27 ± 0.001 Å
• c: 17.736 ± 0.003 Å
• α: 90°
• β: 98.87 ± 0.01°
• γ: 90°
• Cell volume: 871.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No