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Information card for entry 2243415
Preview
| Coordinates | 2243415.cif |
|---|---|
| Structure factors | 2243415.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Ethyl 2-methyl 3,4-bis(acetyloxy)pyrrolidine-1,2-dicarboxylate |
|---|---|
| Formula | C13 H19 N O8 |
| Calculated formula | C13 H19 N O8 |
| SMILES | O=C(OCC)N1[C@H]([C@H](OC(=O)C)[C@@H](OC(=O)C)C1)C(=O)OC.O=C(OCC)N1[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)C1)C(=O)OC |
| Title of publication | 1-Ethyl 2-methyl 3,4-bis(acetyloxy)pyrrolidine-1,2-dicarboxylate: crystal structure, Hirshfeld surface analysis and computational chemistry |
| Authors of publication | Dallasta Pedroso, Sofia; Caracelli, Ignez; Zukerman-Schpector, Julio; Soto-Monsalve, Monica; De Almeida Santos, Regina H.; Correia, Carlos Roque D.; Llanes Garcia, Ariel L.; Kwong, Huey Chong; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 6 |
| Pages of publication | 967 - 972 |
| a | 6.8291 ± 0.0005 Å |
| b | 7.867 ± 0.0011 Å |
| c | 15.814 ± 0.003 Å |
| α | 100.607 ± 0.011° |
| β | 99.011 ± 0.01° |
| γ | 105.054 ± 0.007° |
| Cell volume | 787.5 ± 0.2 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.11 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.1279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243415.cif 2243415.hkl |
| 252483 | 2020-05-30 | cif/ hkl/ Adding structures of 2243415 via cif-deposit CGI script. |
2243415.cif 2243415.hkl |
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Users of the data should acknowledge the original authors of the
structural data.