Information card for entry 4512179

Structure parameters

• Chemical name: 3-pyrazolidineacetic acid, 2-ethyl-5-oxo-α- [[(phenylmethoxy)carbonyl]amino]- methyl ester, (αR,3S)-rel
• Formula: C16 H21 N3 O5
• Calculated formula: C16 H21 N3 O5
• Title of publication: Rationalizing the Lacking of Inversion Symmetry in a Noncentrosymmetric Polar Racemate: An Experimental and Theoretical Study
• Authors of publication: Lo Presti, Leonardo; Sist, Mattia; Loconte, Laura; Pinto, Andrea; Tamborini, Lucia; Gatti, Carlo
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5822
• a: 14.4188 ± 0.0011 Å
• b: 9.2474 ± 0.0007 Å
• c: 25.0399 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3338.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for all reflections included in the refinement: 0.043
• RFsqd: 0.022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No