Information card for entry 4129847

Structure parameters

• Formula: C17 H23 N O4
• Calculated formula: C17 H23 N O4
• SMILES: O1C(=O)N([C@H](C1)Cc1ccccc1)C(=O)[C@@H]([C@@H](O)C(C)C)C
• Title of publication: Structure-Reactivity Relationships in Lithiated Evans Enolates: Influence of Aggregation and Solvation on the Stereochemistry and Mechanism of Aldol Additions.
• Authors of publication: Tallmadge, Evan H.; Jermaks, Janis; Collum, David B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 1
• Pages of publication: 345 - 355
• a: 11.4134 ± 0.0004 Å
• b: 6.2066 ± 0.0002 Å
• c: 11.8551 ± 0.0004 Å
• α: 90°
• β: 103.613 ± 0.002°
• γ: 90°
• Cell volume: 816.2 ± 0.05 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No