Information card for entry 4105892

Structure parameters

• Formula: C19 H20 O2
• Calculated formula: C19 H20 O2
• SMILES: O(c1ccccc1[C@@]1(CCOC\1=C/c1ccccc1)C)C
• Title of publication: Enantioselective Synthesis of Alkyne-Substituted Quaternary Carbon Stereogenic Centers through NHC-Cu-Catalyzed Allylic Substitution Reactions with (i-Bu)2(Alkynyl)aluminum Reagents
• Authors of publication: Jennifer A. Dabrowski; Fang Gao; Amir H. Hoveyda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 4778 - 4781
• a: 6.5385 ± 0.0003 Å
• b: 11.894 ± 0.0006 Å
• c: 19.4196 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1510.24 ± 0.12 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 3
• 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: 0.0278
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No