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Information card for entry 1559477
Preview
| Coordinates | 1559477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | N-[rel-(1S,4R,8S)-6-Acetyl-8-(2-oxo-1-pyrrolidinyl)-1-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-en-4-yl]-3,4,5-trimethoxybenzamide 1-vinyl-2-pyrrolidone solvate |
|---|---|
| Formula | C30 H37 N3 O9 |
| Calculated formula | C30 H37 N3 O9 |
| SMILES | N([C@]12C(=O)O[C@](C(=C1)C(=O)C)(C[C@@H]2N1C(=O)CCC1)C)C(=O)c1cc(OC)c(OC)c(OC)c1.N1(C=C)CCCC1=O.N([C@@]12C(=O)O[C@@](C(=C1)C(=O)C)(C[C@H]2N1C(=O)CCC1)C)C(=O)c1cc(OC)c(OC)c(OC)c1.N1(C=C)CCCC1=O |
| Title of publication | Supramolecular Diversity of Oxabicyclo[2.2.2]octenes Formed between Substituted 2H-Pyran-2-ones and Vinyl-Moiety-Containing Dienophiles |
| Authors of publication | Kranjc, Krištof; Juranovič, Amadej; Kočevar, Marijan; Perdih, Franc |
| Journal of publication | Symmetry |
| Year of publication | 2020 |
| Journal volume | 12 |
| Journal issue | 10 |
| Pages of publication | 1714 |
| a | 11.2314 ± 0.0003 Å |
| b | 11.6094 ± 0.0003 Å |
| c | 12.1689 ± 0.0003 Å |
| α | 85.027 ± 0.002° |
| β | 73.439 ± 0.002° |
| γ | 78.714 ± 0.002° |
| Cell volume | 1490.66 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0715 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1385 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559477.cif |
| 259007 | 2020-11-06 | cif/ Adding structures of 1559477 via cif-deposit CGI script. |
1559477.cif |
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