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Information card for entry 2243720
Preview
| Coordinates | 2243720.cif |
|---|---|
| Structure factors | 2243720.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl (4<i>R</i>,4a<i>S</i>)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexahydro-4<i>H</i>-furo[2,3-<i>f</i>]isoindole-4-carboxylate |
|---|---|
| Formula | C20 H19 N O5 |
| Calculated formula | C20 H19 N O5 |
| SMILES | c12c(cc(C)o2)[C@H]([C@@H]2C(=O)N(C[C@@H]2C1=O)c1ccccc1)C(=O)OCC.c12c(cc(C)o2)[C@@H]([C@H]2C(=O)N(C[C@H]2C1=O)c1ccccc1)C(=O)OCC |
| Title of publication | Crystal structure and Hirshfeld surface analysis of ethyl (4<i>R</i>,4a<i>S</i>)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexahydro-4<i>H</i>-furo[2,3-<i>f</i>]isoindole-4-carboxylate |
| Authors of publication | Zaytsev, Vladimir P.; Chervyakova, Lala V.; Sorokina, Elena A.; Vasilyev, Kirill A.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Bhattarai, Ajaya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 2 |
| Pages of publication | 86 - 90 |
| a | 8.81 ± 0.0018 Å |
| b | 9.9182 ± 0.0016 Å |
| c | 11.165 ± 0.002 Å |
| α | 81.205 ± 0.007° |
| β | 70.657 ± 0.006° |
| γ | 72.642 ± 0.004° |
| Cell volume | 877 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0491 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
2243720.cif 2243720.hkl |
| 260885 | 2021-01-09 | cif/ hkl/ Adding structures of 2243720 via cif-deposit CGI script. |
2243720.cif 2243720.hkl |
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Users of the data should acknowledge the original authors of the
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