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Information card for entry 7246145
Preview
| Coordinates | 7246145.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (5-Benzoyl-4-(methoxycarbonyl)-3a1,6a-dihydro-1H,3H,6H,7H-3a,6:7,9adiepoxybenzo[ de]isochromene-6,7-diyl)bis(methylene) dibenzoate |
|---|---|
| Formula | C37 H30 O10 |
| Calculated formula | C37 H30 O10 |
| SMILES | O1C[C@]23O[C@](C=C2)([C@H]2[C@]4(O[C@@](C(=C4C(=O)c4ccccc4)C(=O)OC)(C1)[C@@H]32)COC(=O)c1ccccc1)COC(=O)c1ccccc1.O1C[C@@]23O[C@@](C=C2)([C@@H]2[C@@]4(O[C@](C(=C4C(=O)c4ccccc4)C(=O)OC)(C1)[C@H]32)COC(=O)c1ccccc1)COC(=O)c1ccccc1 |
| 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 | 10.361 ± 0.0002 Å |
| b | 13.355 ± 0.0003 Å |
| c | 13.4649 ± 0.0003 Å |
| α | 62.271 ± 0.002° |
| β | 70.487 ± 0.002° |
| γ | 70.729 ± 0.002° |
| Cell volume | 1520.04 ± 0.06 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0585 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1665 |
| Weighted residual factors for all reflections included in the refinement | 0.1688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
7246145.cif |
| 280407 | 2023-01-18 | cif/ Adding structures of 7246144, 7246145, 7246146, 7246147 via cif-deposit CGI script. |
7246145.cif |
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