Information card for entry 4121417

Structure parameters

• Formula: C15 H18 Cl N O2
• Calculated formula: C15 H18 Cl N O2
• SMILES: Clc1ccccc1[C@H](NC(=O)OC(C)(C)C)C=C=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: 10.1012 ± 0.0004 Å
• b: 9.8645 ± 0.0004 Å
• c: 14.7218 ± 0.0006 Å
• α: 90°
• β: 92.917 ± 0.003°
• γ: 90°
• Cell volume: 1465.03 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No