Information card for entry 4029280

Structure parameters

• Formula: C22 H26 N2 O2
• Calculated formula: C22 H26 N2 O2
• SMILES: O=C1N([C@H](c2ccccc2)C)C[C@]2(ON([C@@]1(C2)C)Cc1ccccc1)C
• Title of publication: Enantioselective Ruthenium-Catalyzed 1,3-Dipolar Cycloadditions between C-Carboalkoxy Ketonitrones and Methacrolein: Solvent Effect on Reaction Selectivity and Its Rational.
• Authors of publication: Selim, Khalid B; Martel, Arnaud; Laurent, Mathieu Y; Lhoste, Jérôme; Py, Sandrine; Dujardin, Gilles
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 8
• Pages of publication: 3414 - 3426
• a: 9.144 ± 0.0005 Å
• b: 10.9927 ± 0.0007 Å
• c: 9.6418 ± 0.0007 Å
• α: 90°
• β: 103.148 ± 0.004°
• γ: 90°
• Cell volume: 943.76 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1012
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1189
• 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