Information card for entry 4033036

Structure parameters

• Formula: C18 H22 N2 O3
• Calculated formula: C18 H22 N2 O3
• SMILES: C1(=O)N([C@H](CO1)C(C)(C)C)C(=O)C[C@H](c1ccc(cc1)C#N)C
• Title of publication: Palladium-Catalyzed Diastereoselective Synthesis of 3-Arylbutanoic Acid Derivatives.
• Authors of publication: Zhi, Wubin; Li, Jingya; Zou, Dapeng; Wu, Yusheng; Wu, Yangjie
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12286 - 12293
• a: 7.2555 ± 0.0004 Å
• b: 6.3055 ± 0.0004 Å
• c: 19.0027 ± 0.001 Å
• α: 90°
• β: 96.908 ± 0.005°
• γ: 90°
• Cell volume: 863.05 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No