Information card for entry 4121418

Structure parameters

• Formula: C12 H13 N O3
• Calculated formula: C12 H13 N O3
• SMILES: O(c1ccc([C@@H]2NC(=O)O[C@H]2C=C)cc1)C
• Title of publication: An efficient, practical, and enantioselective method for synthesis of homoallenylamides catalyzed by an aminoalcohol-derived, boron-based catalyst.
• Authors of publication: Wu, Hao; Haeffner, Fredrik; Hoveyda, Amir H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 10
• Pages of publication: 3780 - 3783
• a: 5.6723 ± 0.0005 Å
• b: 12.279 ± 0.001 Å
• c: 16.043 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1117.4 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0297
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No