Information card for entry 4112099

Structure parameters

• Formula: C19 H18 N2 O2
• Calculated formula: C19 H18 N2 O2
• SMILES: O1[C@@]2(N([C@@H]3N(C(=O)[C@H]2CC3)c2ccccc2)c2c1cccc2)C.O1[C@]2(N([C@H]3N(C(=O)[C@@H]2CC3)c2ccccc2)c2c1cccc2)C
• Title of publication: Multicomponent Domino Reaction from β-Ketoamides: Highly Efficient Access to Original Polyfunctionalized 2,6-Diazabicyclo[2.2.2]octane Cores
• Authors of publication: Frédéric Liéby-Muller; Thierry Constantieux; Jean Rodriguez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 17176 - 17177
• a: 27.231 ± 0.0002 Å
• b: 6.827 ± 0.0003 Å
• c: 16.97 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3154.83 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No