Information card for entry 7155785

Structure parameters

• Chemical name: Dimethyl (r,s)-1-acetylpyrrolidine-2,5-dicarboxylate
• Formula: C10 H15 N O5
• Calculated formula: C10 H15 N O5
• SMILES: N1([C@H](CC[C@H]1C(=O)OC)C(=O)OC)C(=O)C
• Title of publication: Amide rotation trajectories probed by symmetry
• Authors of publication: Kubyshkin, Vladimir; Budisa, Nediljko
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 13.0145 ± 0.0003 Å
• b: 7.79931 ± 0.00017 Å
• c: 10.8094 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1097.2 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No