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Information card for entry 2241847
Preview
| Coordinates | 2241847.cif |
|---|---|
| Structure factors | 2241847.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5a(<i>RS</i>),6(<i>SR</i>),7(<i>RS</i>),9a(<i>SR</i>),9b(<i>SR</i>)-5-Oxo-1,2,3,5,5a,6,7,9b-octahydro-7,9a-epoxypyrrolo[2,1-<i>a</i>]isoindole-6-carboxylic acid |
|---|---|
| Formula | C12 H13 N O4 |
| Calculated formula | C12 H13 N O4 |
| SMILES | C1CCN2C(=O)[C@H]3[C@H]([C@@H]4C=C[C@@]3([C@@H]12)O4)C(=O)O.C1CCN2C(=O)[C@@H]3[C@@H]([C@H]4C=C[C@]3([C@H]12)O4)C(=O)O |
| Title of publication | Crystal structures of the two epimers from the unusual thermal C6-epimerization of 5-oxo-1,2,3,5,5a,6,7,9b-octahydro-7,9a-epoxypyrrolo[2,1-<i>a</i>]isoindole-6-carboxylic acid, 5a(<i>RS</i>),6(<i>SR</i>),7(<i>RS</i>),9a(<i>SR</i>),9b(<i>SR</i>) and 5a(<i>RS</i>),6(<i>RS</i>),7(<i>RS</i>),9a(<i>SR</i>),9b(<i>SR</i>) |
| Authors of publication | Poplevin, Dmitry S.; Zubkov, Fedor I.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 10 |
| Pages of publication | 1429 - 1433 |
| a | 11.045 ± 0.002 Å |
| b | 9.2023 ± 0.0018 Å |
| c | 11.062 ± 0.002 Å |
| α | 90° |
| β | 100.91 ± 0.03° |
| γ | 90° |
| Cell volume | 1104 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0838 |
| Residual factor for significantly intense reflections | 0.0718 |
| Weighted residual factors for significantly intense reflections | 0.1757 |
| Weighted residual factors for all reflections included in the refinement | 0.189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.9699 Å |
| Diffraction radiation type | synchrotron |
| 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. |
2241847.cif 2241847.hkl |
| 186606 | 2016-09-17 | cif/ hkl/ Adding structures of 2241847, 2241848 via cif-deposit CGI script. |
2241847.cif 2241847.hkl |
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Users of the data should acknowledge the original authors of the
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