Information card for entry 4122317

Structure parameters

• Chemical name: 2-[(1S,4S,5R,6S)-5-Formyl-4-methyl-6-phenylbicyclo[2.2.2] octan-2-ylidene]malononitrile
• Formula: C19 H18 N2 O
• Calculated formula: C19 H18 N2 O
• SMILES: c1([C@H]2[C@H]3C(=C(C#N)C#N)C[C@@](CC3)(C)[C@@H]2C=O)ccccc1
• 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: 8.4215 ± 0.0009 Å
• b: 6.9754 ± 0.0008 Å
• c: 13.365 ± 0.002 Å
• α: 90°
• β: 96.979 ± 0.002°
• γ: 90°
• Cell volume: 779.29 ± 0.17 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: 0.0336
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No