Information card for entry 4110023

Structure parameters

• Common name: 07159a
• Formula: C16 H20 Cl N O2
• Calculated formula: C16 H20 Cl N O2
• SMILES: Clc1ccc([C@@H]2N(CC(=C)C2)C(=O)OC(C)(C)C)cc1
• Title of publication: Palladium-Catalyzed Asymmetric [3+2] Cycloaddition of Trimethylenemethane with Imines
• Authors of publication: Barry M. Trost; Steven M. Silverman; James P. Stambuli
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12398 - 12399
• a: 5.824 ± 0.0006 Å
• b: 12.8616 ± 0.0012 Å
• c: 20.943 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1568.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0414
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No