Information card for entry 4037640

Structure parameters

• Formula: C17 H22 N O4
• Calculated formula: C17 H23 N O4
• SMILES: O=C1OC[C@H](N1C(=O)[C@H](c1ccccc1)C(O)(C)C)C(C)C
• Title of publication: Approach to Tertiary-Type β-Hydroxyl Carboxamides Through Sc(OTf)₃-Catalyzed Addition of Ynamides and Ketones.
• Authors of publication: Liu, Yi-Wen; Mao, Zhuo-Ya; Nie, Xiao-Di; Si, Chang-Mei; Wei, Bang-Guo; Lin, Guo-Qiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 9.7668 ± 0.0009 Å
• b: 6.5552 ± 0.0005 Å
• c: 13.0878 ± 0.0012 Å
• α: 90°
• β: 102.392 ± 0.003°
• γ: 90°
• Cell volume: 818.4 ± 0.12 ų
• Cell temperature: 151 ± 2 K
• Ambient diffraction temperature: 151 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0848
• 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