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Information card for entry 7246147
Preview
| Coordinates | 7246147.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Dimethyl 6,7-bis((benzoyloxy)methyl)-2-benzyl-2,3,3a1,6a-tetrahydro-1H,6H,7H- 3a,6:7,9a-diepoxybenzo[de]isoquinoline-4,5-dicarboxylate |
|---|---|
| Formula | C39 H35 N O10 |
| Calculated formula | C39 H35 N O10 |
| SMILES | N1(C[C@]23O[C@]([C@H]4[C@@H]2[C@]2(C1)C=C[C@]4(O2)COC(=O)c1ccccc1)(C(=C3C(=O)OC)C(=O)OC)COC(=O)c1ccccc1)Cc1ccccc1.N1(C[C@@]23O[C@@]([C@@H]4[C@H]2[C@@]2(C1)C=C[C@@]4(O2)COC(=O)c1ccccc1)(C(=C3C(=O)OC)C(=O)OC)COC(=O)c1ccccc1)Cc1ccccc1 |
| Title of publication | Rapid access to molecular complexity from bioderived 5-HMF derivatives via cascade cycloadditions |
| Authors of publication | Averochkin, Gleb M.; Gordeev, Evgeniy G.; Kucherov, Fedor A.; Ananikov, Valentine P. |
| Journal of publication | Green Chemistry |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 3 |
| Pages of publication | 1045 - 1055 |
| a | 9.1956 ± 0.0001 Å |
| b | 33.6799 ± 0.0005 Å |
| c | 10.508 ± 0.0001 Å |
| α | 90° |
| β | 97.813 ± 0.001° |
| γ | 90° |
| Cell volume | 3224.19 ± 0.07 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0693 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for significantly intense reflections | 0.1588 |
| Weighted residual factors for all reflections included in the refinement | 0.1613 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281481 (current) | 2023-03-04 | cif/ Updating files of 7246144, 7246145, 7246146, 7246147 Original log message: Adding full bibliography for 7246144--7246147.cif. |
7246147.cif |
| 280407 | 2023-01-18 | cif/ Adding structures of 7246144, 7246145, 7246146, 7246147 via cif-deposit CGI script. |
7246147.cif |
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