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Information card for entry 7155786
Preview
Coordinates | 7155786.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Dimethyl (r,r)-1-acetylpyrrolidine-2,5-dicarboxylate |
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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.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 | 7.8936 ± 0.0002 Å |
b | 13.18 ± 0.0003 Å |
c | 11.2852 ± 0.0003 Å |
α | 90° |
β | 104.484 ± 0.003° |
γ | 90° |
Cell volume | 1136.77 ± 0.05 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 0.1 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0365 |
Residual factor for significantly intense reflections | 0.0346 |
Weighted residual factors for significantly intense reflections | 0.0873 |
Weighted residual factors for all reflections included in the refinement | 0.0887 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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