Information card for entry 4111744

Structure parameters

• Formula: C13 H17 N O2
• Calculated formula: C13 H17 N O2
• SMILES: C(=O)([C@@H]([C@H](C(=C)C)C)O)Nc1ccccc1.C(=O)([C@H]([C@@H](C(=C)C)C)O)Nc1ccccc1
• Title of publication: Enantioselective Syn-Selective Scandium-Catalyzed Ene Reactions
• Authors of publication: David A. Evans; Jimmy Wu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 8006 - 8007
• a: 12.503 ± 0.002 Å
• b: 11.806 ± 0.002 Å
• c: 8.403 ± 0.0014 Å
• α: 90°
• β: 94.954 ± 0.004°
• γ: 90°
• Cell volume: 1235.7 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No