Information card for entry 4514899

Structure parameters

• Chemical name: tert-butyl (2S,3R)-2-(((benzyloxy)carbonyl)oxy)-3-((tert-butoxycarbonyl)amino)-2-cyano-3-phenylpropanoate
• Formula: C27 H32 N2 O7
• Calculated formula: C27 H32 N2 O7
• SMILES: O(C(=O)O[C@](C(=O)OC(C)(C)C)(C#N)[C@H](NC(=O)OC(C)(C)C)c1ccccc1)Cc1ccccc1
• Title of publication: Divergent and Scalable Synthesis of α-Hydroxy/Keto-β-amino Acid Analogues by the Catalytic Enantioselective Addition of Glyoxylate Cyanohydrin to Imines
• Authors of publication: Nanjo, Takeshi; Zhang, Xuan; Tokuhiro, Yusuke; Takemoto, Yoshiji
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 10087
• a: 19.4343 ± 0.0004 Å
• b: 19.4343 ± 0.0004 Å
• c: 6.0779 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1988.03 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No