Information card for entry 2239956

Structure parameters

• Chemical name: (3<i>R</i>)-3-Benzyl-4-[(<i>tert</i>-butoxycarbonyl)amino]butanoic acid
• Formula: C16 H23 N O4
• Calculated formula: C16 H23 N O4
• SMILES: C(=O)(C[C@H](CNC(=O)OC(C)(C)C)Cc1ccccc1)O
• Title of publication: Crystal structure of (3<i>R</i>)-3-benzyl-4-[(<i>tert</i>-butoxycarbonyl)amino]butanoic acid
• Authors of publication: Jedrzejczak, Karol; Szczesio, Małgorzata; Oracz, Monika; Jankowski, Stefan; Główka, Marek L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: o1081 - o1082
• a: 19.5872 ± 0.0012 Å
• b: 6.5263 ± 0.0004 Å
• c: 14.7598 ± 0.0009 Å
• α: 90°
• β: 120.846 ± 0.002°
• γ: 90°
• Cell volume: 1619.89 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes